Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6134,-.0209,-.0342;-2.3734,1.1741,-.5588;-3.2112,.0248,-.0146;-2.3906,-.1247,1.2584;-2.4376,-1.0452,-.7745;-2.3809,1.3318,-1.6419;-2.3276,2.093,.0346;-2.346,.7328,1.9371;-2.4106,-1.0987,1.7577;-2.443,-.9919,-1.8677;-2.4535,-2.0627,-.371;.533,.0044,.0546;1.0871,1.2144,-.103;1.1018,-1.186,.2809;2.5205,1.2348,.3845;.6853,1.9962,-.7542;2.5599,-1.3107,-.1325;.639,-1.9784,.8767;3.2442,.0652,-.3336;2.573,1.0933,1.4774;3.0209,2.1874,.1538;2.693,-1.9288,-1.0373;3.0618,-1.8651,.6795;3.2737,.3059,-1.4084;4.2928,.0046,.0002; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9619162.1.houk_pod_xgold.q/Gau-27402.inp" -scrdir="/work/9619162.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 H-TS-propellane-allene-fo-4_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 12 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.29947 -10.29803 -10.29602 -10.29189 -10.28754 -10.28452 -1.07573 -0.92680 -0.82216 -0.82011 -0.79233 -0.79164 -0.69204 -0.67737 -0.65645 -0.63199 -0.58089 -0.56645 -0.56594 -0.55069 -0.52937 -0.49483 -0.48616 -0.46743 -0.46253 -0.45165 -0.45110 -0.43733 -0.42381 -0.41479 -0.41235 -0.40025 -0.37558 -0.33640 -0.24131 0.00446 0.13215 0.13555 0.13758 0.15207 0.16500 0.17975 0.18699 0.18747 0.19621 0.20592 0.20998 0.21509 0.23317 0.23838 0.24413 0.25191 0.25825 0.26966 0.27157 0.28491 0.29972 0.31362 0.33291 0.34308 0.35205 0.39022 0.43445 0.46029 0.47720 0.49349 0.50375 0.50819 0.51941 0.53150 0.55190 0.57519 0.58991 0.60383 0.61635 0.62683 0.63056 0.64727 0.66368 0.66700 0.68571 0.70130 0.70819 0.71178 0.71356 0.71493 0.72346 0.72745 0.73373 0.74208 0.74639 0.75855 0.76561 0.77160 0.77525 0.77660 0.78473 0.79106 0.79306 0.79495 0.79606 0.80440 0.80980 0.81707 0.83073 0.83484 0.86344 0.86953 0.91562 0.92005 0.95797 0.97002 0.97503 1.00273 1.04131 1.07690 1.09708 1.12596 1.18020 1.20782 1.24350 1.28939 1.35415 1.37479 1.42492 1.44280 1.47480 1.48235 1.52377 1.55199 1.55982 1.56634 1.57184 1.59655 1.62019 1.62513 1.64691 1.67637 1.69073 1.71145 1.72659 1.75084 1.78804 1.79732 1.82425 1.84393 1.84838 1.84951 1.87706 1.89977 1.90077 1.90255 1.91633 1.92175 1.92921 1.93640 1.94446 1.95456 1.97890 1.99263 1.99919 2.01699 2.03146 2.03848 2.04464 2.05227 2.06233 2.09055 2.10066 2.10918 2.13393 2.14671 2.21611 2.24882 2.27131 2.27501 2.29335 2.30433 2.33359 2.35222 2.35792 2.36992 2.38889 2.40103 2.43752 2.43961 2.45199 2.49767 2.56165 2.56552 2.56927 2.60808 2.66097 2.67190 2.67780 2.68673 2.69975 2.71989 2.73823 2.77973 2.78628 2.88331 2.89350 2.90113 2.92276 2.95186 2.96258 2.97757 2.97960 2.99911 3.03714 3.06867 3.07533 3.09505 3.13906 3.14194 3.14252 3.22255 3.35407 -10.34121 -10.32502 -10.32283 -10.32242 -10.32234 -10.29752 -10.29553 -10.29383 -10.29229 -10.29099 -10.28806 -1.07364 -0.92755 -0.82535 -0.81960 -0.79134 -0.79074 -0.69677 -0.67607 -0.65557 -0.62802 -0.58360 -0.56598 -0.56551 -0.55059 -0.52760 -0.49590 -0.48644 -0.46911 -0.46228 -0.45105 -0.45053 -0.43470 -0.42542 -0.41235 -0.41012 -0.40044 -0.36435 -0.34337 -0.24684 0.00905 0.12807 0.13708 0.14250 0.15440 0.16443 0.17982 0.18671 0.18761 0.19639 0.20625 0.20963 0.21474 0.23237 0.23952 0.24583 0.25241 0.25845 0.26952 0.27171 0.28442 0.30156 0.31520 0.33269 0.34362 0.35312 0.38913 0.43397 0.45951 0.47723 0.49338 0.50349 0.50791 0.51883 0.53354 0.55371 0.57531 0.58811 0.60070 0.61970 0.62820 0.63054 0.64820 0.66434 0.66780 0.68484 0.70080 0.70752 0.70994 0.71415 0.71485 0.72423 0.72742 0.73287 0.74091 0.74594 0.75782 0.76515 0.77050 0.77576 0.77673 0.78345 0.79131 0.79256 0.79530 0.79626 0.80301 0.80970 0.81766 0.82963 0.83833 0.86278 0.87066 0.91557 0.92050 0.95780 0.97035 0.97512 1.00348 1.04228 1.07801 1.09821 1.12832 1.18019 1.20713 1.24372 1.28987 1.35493 1.37467 1.42472 1.44272 1.47510 1.48238 1.52109 1.55220 1.56061 1.56739 1.57278 1.59724 1.62104 1.62628 1.64680 1.67704 1.69262 1.71228 1.72771 1.74723 1.78958 1.79645 1.82208 1.84336 1.84780 1.85116 1.87731 1.89908 1.90121 1.90153 1.91602 1.92198 1.92977 1.93745 1.94487 1.95467 1.97985 1.99182 2.00033 2.02000 2.03044 2.03950 2.04574 2.05423 2.06363 2.09039 2.09847 2.10951 2.13570 2.14368 2.21756 2.24568 2.27190 2.27238 2.29378 2.30549 2.33379 2.35278 2.35745 2.36887 2.39004 2.40023 2.43866 2.44048 2.45040 2.49851 2.56297 2.56330 2.57064 2.60734 2.66039 2.67308 2.67781 2.68723 2.70042 2.72001 2.73805 2.78155 2.78672 2.88364 2.89373 2.90154 2.92228 2.95217 2.96277 2.97792 2.98000 2.99758 3.03646 3.06948 3.07590 3.09568 3.13953 3.14221 3.14264 3.22486 3.35502 0.6879 -0.1768 -0.0588 0.7127 -72.2799 -63.7928 -65.3189 0.0281 0.2828 -1.3785 -5.1494 3.3377 1.8116 0.0281 0.2828 -1.3785 55.0223 -0.6449 -1.7331 -3.3612 -1.8317 0.8737 -5.3309 -0.4186 0.3948 -0.6469 -2473.9928 -472.0744 -234.6655 3.1766 8.1273 2.9021 -8.0694 2.7470 0.0983 -441.3075 -403.9895 -117.3207 -1.6762 -3.2837 -2.3077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8272,-.0347,-.0668;-2.549,1.1788,-.5758;-3.3743,.0328,-.0148;-2.545,-.1293,1.248;-2.6519,-1.0534,-.7954;-2.5773,1.3367,-1.6579;-2.4826,2.093,.021;-2.4781,.7287,1.923;-2.5688,-1.1037,1.7445;-2.6825,-.9953,-1.8872;-2.6777,-2.0687,-.3892;.8149,-.0022,.1169;1.2959,1.2062,-.1083;1.3362,-1.1904,.3513;2.733,1.2518,.3895;.9042,1.9217,-.8368;2.759,-1.3175,-.1913;.9428,-1.9255,1.0568;3.4593,.071,-.3226;2.7835,1.1281,1.4827;3.2322,2.201,.1416;2.8058,-1.8489,-1.1562;3.3064,-1.9498,.5272;3.5401,.3355,-1.3887;4.4916,-.0083,.0542; 0.000000 1.500878 0.000000 1.549500 1.519560 0.000000 1.500997 2.244380 1.519380 0.000000 1.499659 2.245309 1.520231 2.245210 0.000000 2.230463 1.093890 2.243931 3.254879 2.542080 0.000000 2.228135 1.093880 2.245225 2.539309 3.255077 1.843828 0.000000 2.228417 2.540054 2.245566 1.093731 3.255157 3.633520 2.340767 0.000000 2.230179 3.254839 2.244015 1.093901 2.541785 4.187124 3.632786 1.843295 0.000000 2.228995 2.542493 2.245362 3.255521 1.093759 2.345678 3.635865 4.187118 3.635111 0.000000 2.228131 3.255346 2.245390 2.541535 1.093815 3.635433 4.186463 3.634783 2.344330 1.842831 0.000000 2.648589 3.631873 4.191381 3.547435 3.735771 4.055808 3.908052 3.826167 3.912947 4.151452 4.089518 0.000000 3.360844 3.873402 4.816318 4.286746 4.600417 4.173762 3.883395 4.312479 4.868748 4.882590 5.156900 1.320067 0.000000 3.393754 4.644129 4.880518 4.122410 4.152016 5.073372 5.047172 4.549949 4.146990 4.604293 4.175070 1.318529 2.440650 0.000000 4.760105 5.370050 6.240923 5.522922 5.976285 5.691965 5.295897 5.457218 5.957686 6.289778 6.395937 2.307899 1.521533 2.813738 0.000000 3.446812 3.541874 4.748602 4.522183 4.636692 3.624509 3.497974 4.525468 5.279950 4.740973 5.380813 2.149230 1.093683 3.359104 2.301558 0.000000 4.763777 5.878267 6.282631 5.622802 5.450908 6.137703 6.257092 6.006980 5.672557 5.708728 5.491849 2.367376 2.918308 1.528000 2.634286 3.788031 0.000000 3.537005 4.949231 4.860112 3.927848 4.136842 5.513876 5.381001 4.415572 3.671433 4.761885 3.901212 2.144440 3.360037 1.092173 3.707524 4.288149 2.286033 0.000000 5.293646 6.114802 6.840598 6.209549 6.231725 6.310699 6.285913 6.381798 6.479982 6.427007 6.499582 2.681684 2.452465 2.559813 1.558465 3.196523 1.560643 3.495915 0.000000 5.001079 5.716259 6.431197 5.479887 6.284295 6.216464 5.549709 5.295027 5.804842 6.763303 6.599066 2.649218 2.179442 2.958045 1.101350 3.088942 2.963764 3.590811 2.198472 0.000000 5.535213 5.914573 6.954947 6.326980 6.789115 6.142891 5.717093 6.160220 6.865983 7.022568 7.310167 3.270848 2.191132 3.891079 1.100700 2.540643 3.565783 4.806979 2.191815 1.775098 0.000000 5.093403 6.178842 6.560321 6.113036 5.527222 6.275172 6.700186 6.636665 6.152732 5.602227 5.541258 2.999168 3.565325 2.205922 3.465366 4.235002 1.102549 2.893869 2.192651 3.978283 4.274069 0.000000 5.511217 6.729807 6.989690 6.170309 6.168797 7.084727 7.079075 6.525503 6.059281 6.527414 6.054964 3.188871 3.795549 2.118728 3.255489 4.755996 1.102608 2.422285 2.197568 3.264959 4.169372 1.759185 0.000000 5.539985 6.200727 7.056047 6.648064 6.373518 6.204590 6.430331 6.880430 7.014727 6.382791 6.740859 3.131754 2.726503 3.195796 2.157075 3.125442 2.185479 4.223575 1.101404 3.073391 2.432480 2.316133 2.991339 0.000000 6.319991 7.167778 7.866344 7.138236 7.269424 7.396628 7.284023 7.253433 7.342091 7.497453 7.472661 3.677310 3.422555 3.382631 2.189285 4.169954 2.185502 4.156318 1.101861 2.499947 2.544601 2.773934 2.323367 1.762338 0.000000 2.5888629 0.5266285 0.4850927 Grimme-D2 -0.0154849128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6134,-.0209,-.0342;-2.3734,1.1741,-.5588;-3.2112,.0248,-.0146;-2.3906,-.1247,1.2584;-2.4376,-1.0452,-.7745;-2.3809,1.3318,-1.6419;-2.3276,2.093,.0346;-2.346,.7328,1.9371;-2.4106,-1.0987,1.7577;-2.443,-.9919,-1.8677;-2.4535,-2.0627,-.371;.533,.0044,.0546;1.0871,1.2144,-.103;1.1018,-1.186,.2809;2.5205,1.2348,.3845;.6853,1.9962,-.7542;2.5599,-1.3107,-.1325;.639,-1.9784,.8767;3.2442,.0652,-.3336;2.573,1.0933,1.4774;3.0209,2.1874,.1538;2.693,-1.9288,-1.0373;3.0618,-1.8651,.6795;3.2737,.3059,-1.4084;4.2928,.0046,.0002; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6134,-.0209,-.0342;-2.3734,1.1741,-.5588;-3.2112,.0248,-.0146;-2.3906,-.1248,1.2584;-2.4376,-1.0452,-.7745;-2.3809,1.3318,-1.6419;-2.3276,2.093,.0346;-2.346,.7328,1.9371;-2.4106,-1.0987,1.7577;-2.443,-.9919,-1.8677;-2.4535,-2.0627,-.3709;.533,.0044,.0546;1.0871,1.2144,-.103;1.1018,-1.186,.2809;2.5205,1.2348,.3845;.6853,1.9962,-.7542;2.5599,-1.3107,-.1325;.639,-1.9784,.8767;3.2442,.0652,-.3336;2.573,1.0933,1.4774;3.0209,2.1874,.1538;2.693,-1.9288,-1.0373;3.0618,-1.8651,.6795;3.2737,.3059,-1.4084;4.2928,.0046,.0002; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0155004346 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5562,-.0219,-.0344;-2.3316,1.171,-.5588;-3.1756,.0236,-.0158;-2.3493,-.1258,1.2553;-2.3953,-1.0446,-.7742;-2.3391,1.3301,-1.6422;-2.2879,2.0913,.0333;-2.3059,.731,1.9356;-2.3696,-1.0994,1.756;-2.401,-.9927,-1.8678;-2.4126,-2.0631,-.3719;.5513,.0028,.0517;1.1284,1.2124,-.1037;1.1435,-1.1864,.2794;2.5606,1.2328,.38;.7151,2.0086,-.7306;2.6,-1.3108,-.1293;.671,-1.993,.8492;3.2847,.0637,-.3349;2.6112,1.092,1.4735;3.0613,2.1853,.1503;2.7268,-1.9297,-1.0349;3.1066,-1.867,.6787;3.3139,.3022,-1.4102;4.3333,.0041,-.0014; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0155183785 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5373,-.0217,-.0335;-2.3297,1.169,-.5577;-3.1806,.0237,-.0159;-2.348,-.1255,1.2531;-2.3929,-1.0427,-.7725;-2.3373,1.3296,-1.6413;-2.2882,2.0908,.033;-2.3058,.7304,1.9352;-2.3685,-1.0988,1.7554;-2.3991,-.9925,-1.8667;-2.4116,-2.0621,-.3717;.5307,.0024,.05;1.1291,1.2115,-.1034;1.1444,-1.1854,.2791;2.5606,1.2319,.3769;.7059,2.0207,-.7071;2.6001,-1.3096,-.1254;.6641,-2.0047,.8245;3.2853,.0634,-.3351;2.6094,1.0919,1.4709;3.0612,2.1844,.148;2.7208,-1.9294,-1.0316;3.1106,-1.8674,.6791;3.3141,.3,-1.4108;4.3338,.0046,-.0019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0155393282 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5171,-.0214,-.0325;-2.3279,1.1668,-.5565;-3.1858,.0237,-.016;-2.3466,-.1252,1.2507;-2.3904,-1.0406,-.7708;-2.3354,1.3292,-1.6403;-2.2884,2.0903,.0327;-2.3057,.7298,1.9349;-2.3674,-1.0981,1.7549;-2.3971,-.9923,-1.8656;-2.4105,-2.0612,-.3717;.5108,.0021,.0484;1.1288,1.2103,-.1032;1.1444,-1.1843,.2787;2.5605,1.2308,.374;.6978,2.0313,-.6846;2.6001,-1.3083,-.1217;.6584,-2.0149,.8011;3.2859,.0632,-.3353;2.6076,1.0918,1.4685;3.0604,2.1837,.1456;2.7151,-1.9289,-1.0284;3.1136,-1.8676,.6796;3.3143,.2979,-1.4114;4.3344,.0052,-.0024; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0155624905 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4962,-.0211,-.0315;-2.3259,1.1646,-.5552;-3.1906,.0238,-.0161;-2.3451,-.1249,1.2482;-2.3878,-1.0384,-.7691;-2.3334,1.3289,-1.6392;-2.2886,2.0897,.0323;-2.3056,.7292,1.9345;-2.3662,-1.0973,1.7544;-2.3951,-.9921,-1.8645;-2.4094,-2.0603,-.3716;.4913,.0017,.0468;1.1279,1.209,-.1029;1.1438,-1.1831,.2783;2.5601,1.2296,.3712;.6902,2.041,-.663;2.5998,-1.3069,-.1183;.6533,-2.0243,.779;3.2865,.063,-.3356;2.6059,1.0916,1.4662;3.059,2.183,.1431;2.7095,-1.9284,-1.0253;3.1159,-1.8676,.6804;3.3145,.2959,-1.412;4.3349,.0057,-.0028; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0155881128 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4752,-.0208,-.0305;-2.3237,1.1622,-.5538;-3.1946,.0238,-.0162;-2.3433,-.1245,1.2455;-2.385,-1.0362,-.7672;-2.3313,1.3286,-1.6381;-2.2886,2.0892,.0319;-2.3054,.7284,1.9341;-2.3648,-1.0965,1.7538;-2.3928,-.992,-1.8633;-2.408,-2.0593,-.3717;.4721,.0014,.0453;1.1262,1.2075,-.1025;1.1423,-1.1817,.2778;2.5595,1.2283,.3683;.683,2.0502,-.6417;2.5993,-1.3054,-.1149;.6487,-2.0331,.7575;3.2871,.0627,-.3358;2.6042,1.0914,1.4638;3.057,2.1823,.1404;2.7041,-1.9278,-1.022;3.1174,-1.8673,.6815;3.3148,.2939,-1.4125;4.3355,.0062,-.0032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0156165050 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4542,-.0204,-.0294;-2.3211,1.1597,-.5523;-3.1977,.0238,-.0164;-2.3412,-.1241,1.2429;-2.3817,-1.0338,-.7654;-2.3288,1.3282,-1.6368;-2.2884,2.0885,.0315;-2.3052,.7277,1.9337;-2.3632,-1.0956,1.7533;-2.3903,-.9919,-1.862;-2.4063,-2.0582,-.3717;.453,.001,.0437;1.1237,1.2057,-.1021;1.1401,-1.18,.2771;2.5586,1.2268,.3654;.6759,2.059,-.6202;2.5985,-1.3037,-.1116;.6442,-2.0416,.736;3.2877,.0624,-.336;2.6026,1.091,1.4613;3.0544,2.1817,.1375;2.6989,-1.9272,-1.0186;3.1181,-1.8667,.683;3.3151,.2916,-1.4132;4.336,.0068,-.0034; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0156480629 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4335,-.0199,-.0283;-2.3181,1.1571,-.5508;-3.1996,.0237,-.0165;-2.3387,-.1237,1.2402;-2.3779,-1.0315,-.7634;-2.326,1.3279,-1.6355;-2.288,2.0878,.0312;-2.3047,.7269,1.9333;-2.3613,-1.0946,1.7526;-2.3873,-.9917,-1.8606;-2.4041,-2.057,-.3717;.4341,.0007,.0422;1.1203,1.2037,-.1015;1.137,-1.1782,.2762;2.5573,1.2251,.3624;.6687,2.0675,-.5984;2.5974,-1.3017,-.1081;.6397,-2.0497,.7144;3.2882,.0621,-.3363;2.601,1.0906,1.4587;3.0509,2.181,.1343;2.6937,-1.9267,-1.0148;3.1179,-1.8658,.6852;3.3154,.2892,-1.4139;4.3365,.0074,-.0036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0156832256 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4135,-.0194,-.0272;-2.3144,1.1546,-.5493;-3.2003,.0236,-.0167;-2.3355,-.1233,1.2375;-2.3734,-1.0291,-.7615;-2.3226,1.3274,-1.634;-2.2872,2.087,.0309;-2.3039,.7262,1.9328;-2.359,-1.0936,1.752;-2.3837,-.9914,-1.8591;-2.4014,-2.0557,-.3716;.4156,.0004,.0408;1.116,1.2014,-.1007;1.1329,-1.1761,.2749;2.5555,1.2232,.3592;.6612,2.0757,-.5761;2.5958,-1.2996,-.1047;.6351,-2.0575,.6927;3.2887,.0617,-.3367;2.5994,1.0902,1.4559;3.0466,2.1802,.1306;2.6886,-1.9263,-1.0107;3.1165,-1.8644,.688;3.3158,.2865,-1.4147;4.3369,.008,-.0036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0157224358 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3943,-.0188,-.026;-2.3101,1.1522,-.5477;-3.1995,.0235,-.017;-2.3318,-.1229,1.2349;-2.3681,-1.0267,-.7595;-2.3186,1.3269,-1.6325;-2.2858,2.0862,.0307;-2.3027,.7256,1.9322;-2.3561,-1.0925,1.7512;-2.3793,-.991,-1.8575;-2.3978,-2.0544,-.3714;.3975,.0001,.0393;1.1107,1.1989,-.0997;1.1279,-1.1739,.2734;2.5531,1.2211,.3558;.6532,2.0834,-.5532;2.5937,-1.2972,-.1011;.6301,-2.0648,.6707;3.289,.0613,-.3371;2.5977,1.0897,1.4529;3.0413,2.1795,.1265;2.6837,-1.9261,-1.0059;3.1139,-1.8624,.6916;3.3163,.2834,-1.4156;4.337,.0087,-.0033; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0157660667 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3763,-.0181,-.0248;-2.3049,1.1499,-.5462;-3.1972,.0233,-.0172;-2.3273,-.1224,1.2326;-2.362,-1.0245,-.7576;-2.3137,1.3262,-1.631;-2.2836,2.0852,.0307;-2.3008,.7251,1.9316;-2.3524,-1.0916,1.7505;-2.3738,-.9905,-1.856;-2.3933,-2.053,-.371;.3803,-.0002,.0379;1.1044,1.1963,-.0984;1.1219,-1.1717,.2714;2.55,1.2188,.3522;.6444,2.0906,-.5298;2.5909,-1.2947,-.0973;.6246,-2.0717,.6485;3.289,.0608,-.3375;2.5959,1.0892,1.4496;3.0349,2.1787,.1218;2.6789,-1.9262,-1.0006;3.1099,-1.8597,.6963;3.3168,.28,-1.4167;4.3367,.0094,-.0027; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0158143028 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.36,-.0174,-.0237;-2.2989,1.1478,-.5447;-3.1933,.023,-.0175;-2.322,-.122,1.2306;-2.3549,-1.0225,-.7558;-2.3077,1.3255,-1.6295;-2.2806,2.0843,.0309;-2.298,.7248,1.9309;-2.3479,-1.0907,1.7497;-2.3672,-.9899,-1.8544;-2.3876,-2.0516,-.3704;.3641,-.0004,.0366;1.0972,1.1937,-.0967;1.115,-1.1696,.2688;2.5462,1.2165,.3482;.6347,2.0971,-.506;2.5874,-1.292,-.0935;.6183,-2.0779,.6264;3.2887,.0603,-.338;2.5939,1.0888,1.446;3.0274,2.178,.1166;2.6744,-1.9268,-.9945;3.1043,-1.8563,.7021;3.3173,.2761,-1.4178;4.3359,.0101,-.0017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0158669899 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3456,-.0166,-.0225;-2.292,1.146,-.5433;-3.1881,.0228,-.0178;-2.3159,-.1216,1.2289;-2.3468,-1.0207,-.7541;-2.3007,1.3249,-1.6281;-2.2764,2.0834,.0313;-2.2943,.7247,1.9303;-2.3423,-1.0899,1.749;-2.3592,-.9892,-1.8529;-2.3805,-2.0503,-.3696;.3494,-.0006,.0353;1.0892,1.1913,-.0946;1.1073,-1.1676,.2657;2.5416,1.2142,.3441;.624,2.1029,-.4821;2.583,-1.2892,-.0895;.611,-2.0834,.6045;3.2877,.0596,-.3386;2.5916,1.0887,1.4422;3.0189,2.1772,.1109;2.6703,-1.928,-.9877;3.0972,-1.8521,.709;3.3177,.2719,-1.4191;4.3343,.0108,-.0003; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0159235509 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3332,-.0159,-.0214;-2.2842,1.1446,-.542;-3.1817,.0224,-.0181;-2.309,-.1212,1.2277;-2.3377,-1.0193,-.7526;-2.2924,1.3243,-1.6268;-2.2709,2.0825,.032;-2.2894,.7247,1.9298;-2.3356,-1.0893,1.7484;-2.3498,-.9885,-1.8516;-2.3721,-2.0492,-.3687;.3363,-.0007,.0342;1.0806,1.1891,-.0921;1.099,-1.1661,.2619;2.5361,1.212,.3397;.6123,2.1078,-.4584;2.5779,-1.2865,-.0853;.6028,-2.0882,.5831;3.286,.0589,-.3392;2.5889,1.089,1.4381;3.0097,2.1765,.1047;2.6666,-1.93,-.9801;3.0887,-1.847,.717;3.3179,.2674,-1.4204;4.3318,.0114,.0017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0159830866 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3229,-.0151,-.0204;-2.2757,1.1436,-.5408;-3.1745,.0221,-.0184;-2.3015,-.1208,1.227;-2.3278,-1.0181,-.7513;-2.2831,1.3238,-1.6256;-2.2643,2.0819,.0328;-2.2835,.7249,1.9294;-2.328,-1.0888,1.7481;-2.3392,-.9878,-1.8504;-2.3624,-2.0482,-.3678;.3251,-.0009,.0332;1.0717,1.1875,-.0893;1.0904,-1.165,.2576;2.53,1.2102,.3352;.6,2.112,-.4355;2.5721,-1.2841,-.0811;.5937,-2.0923,.5624;3.2834,.0581,-.3399;2.5859,1.0897,1.4339;2.9999,2.176,.0982;2.6636,-1.9328,-.9718;3.0791,-1.8412,.7261;3.3175,.2625,-1.4218;4.3283,.012,.004; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0160446233 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3142,-.0144,-.0194;-2.2668,1.143,-.5398;-3.1666,.0217,-.0188;-2.2936,-.1205,1.2267;-2.3174,-1.0173,-.7502;-2.2729,1.3236,-1.6246;-2.2567,2.0813,.0337;-2.2766,.7251,1.9292;-2.3195,-1.0885,1.7479;-2.3276,-.9873,-1.8494;-2.3516,-2.0474,-.3668;.3155,-.001,.0322;1.0627,1.1863,-.0862;1.0817,-1.1645,.2527;2.5233,1.2088,.3306;.5871,2.1156,-.4135;2.5657,-1.282,-.0769;.5839,-2.0959,.5427;3.2798,.0573,-.3405;2.5826,1.0912,1.4297;2.9901,2.1755,.0913;2.6613,-1.9366,-.9628;3.0687,-1.8347,.736;3.3164,.2574,-1.4231;4.3237,.0124,.0065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0161073155 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3069,-.0137,-.0184;-2.2576,1.1427,-.5389;-3.1585,.0214,-.0191;-2.2854,-.1202,1.2267;-2.3066,-1.0166,-.7493;-2.2621,1.3235,-1.6236;-2.2484,2.0809,.0348;-2.269,.7255,1.9291;-2.3105,-1.0882,1.748;-2.3152,-.9869,-1.8485;-2.34,-2.0468,-.3658;.3074,-.0011,.0313;1.0539,1.1858,-.0829;1.073,-1.1646,.2472;2.5163,1.2079,.3261;.574,2.1188,-.3925;2.559,-1.2804,-.0725;.5735,-2.0992,.5239;3.2752,.0563,-.3411;2.5791,1.0935,1.4255;2.9804,2.1752,.084;2.6597,-1.9411,-.9533;3.0576,-1.8278,.7467;3.3143,.2522,-1.4244;4.3181,.0128,.009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0161704908 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3003,-.0131,-.0175;-2.2482,1.1426,-.5381;-3.1502,.021,-.0194;-2.2771,-.12,1.2269;-2.2955,-1.0162,-.7485;-2.2509,1.3236,-1.6228;-2.2395,2.0806,.0359;-2.2609,.7259,1.9292;-2.301,-1.0879,1.7482;-2.3022,-.9865,-1.8477;-2.3279,-2.0464,-.3649;.3007,-.0012,.0305;1.0452,1.1858,-.0794;1.0644,-1.1653,.2413;2.5091,1.2076,.3217;.5609,2.1217,-.3726;2.552,-1.2793,-.0682;.5628,-2.1021,.5057;3.2696,.0553,-.3416;2.5756,1.0967,1.4213;2.9711,2.1751,.0763;2.659,-1.9465,-.9432;3.0463,-1.8205,.758;3.3109,.2468,-1.4256;4.3116,.0132,.0112; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0162336185 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2944,-.0125,-.0166;-2.2388,1.1427,-.5374;-3.1418,.0206,-.0197;-2.2688,-.1197,1.2273;-2.2845,-1.0159,-.7478;-2.2396,1.3239,-1.622;-2.2303,2.0805,.037;-2.2525,.7263,1.9293;-2.2914,-1.0877,1.7485;-2.2889,-.9863,-1.847;-2.3155,-2.046,-.364;.295,-.0013,.0296;1.0368,1.1863,-.0757;1.0561,-1.1664,.2349;2.5018,1.2079,.3174;.5479,2.1243,-.3536;2.5448,-1.2787,-.0637;.5517,-2.105,.4879;3.263,.0543,-.3421;2.5722,1.101,1.4174;2.9622,2.1752,.0681;2.6592,-1.9527,-.9326;3.0346,-1.8129,.7699;3.3061,.2412,-1.4268;4.3043,.0135,.0129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0162962730 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2888,-.012,-.0157;-2.2295,1.1429,-.5367;-3.1336,.0203,-.02;-2.2604,-.1195,1.2278;-2.2734,-1.0157,-.7472;-2.2281,1.3242,-1.6212;-2.2211,2.0803,.0382;-2.244,.7267,1.9296;-2.2817,-1.0876,1.749;-2.2755,-.9861,-1.8463;-2.303,-2.0458,-.3631;.2903,-.0014,.0288;1.0287,1.1873,-.0718;1.0479,-1.1681,.2281;2.4945,1.2087,.3133;.535,2.1269,-.3354;2.5377,-1.2786,-.059;.5404,-2.1077,.4703;3.2555,.0531,-.3426;2.569,1.1063,1.4135;2.9537,2.1753,.0595;2.6602,-1.9595,-.9213;3.0228,-1.8049,.7824;3.2997,.2356,-1.4281;4.2964,.0138,.0138; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0163581151 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2834,-.0114,-.0149;-2.2204,1.1431,-.536;-3.1253,.0199,-.0203;-2.2522,-.1193,1.2284;-2.2625,-1.0156,-.7466;-2.2168,1.3246,-1.6205;-2.212,2.0802,.0394;-2.2356,.7271,1.9298;-2.272,-1.0874,1.7495;-2.2622,-.986,-1.8457;-2.2905,-2.0456,-.3623;.2864,-.0014,.028;1.0209,1.1886,-.0677;1.0399,-1.1701,.2208;2.4873,1.21,.3093;.5225,2.1293,-.3178;2.5306,-1.2789,-.0542;.5289,-2.1104,.4528;3.2473,.0519,-.3431;2.5663,1.1127,1.4099;2.9458,2.1756,.0502;2.662,-1.9669,-.9095;3.0108,-1.7967,.7956;3.2917,.2299,-1.4293;4.2881,.0141,.0136; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0164188629 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2783,-.0109,-.014;-2.2115,1.1434,-.5354;-3.1172,.0194,-.0206;-2.2441,-.1192,1.229;-2.2517,-1.0156,-.7461;-2.2057,1.3251,-1.6198;-2.2031,2.0801,.0405;-2.2273,.7276,1.9301;-2.2625,-1.0873,1.75;-2.249,-.9859,-1.8452;-2.2782,-2.0454,-.3615;.2833,-.0014,.0271;1.0135,1.1903,-.0634;1.0322,-1.1724,.2132;2.4804,1.2118,.3056;.5102,2.1316,-.3006;2.5235,-1.2796,-.0492;.5173,-2.113,.4349;3.2384,.0506,-.3436;2.5641,1.1201,1.4064;2.9384,2.176,.0404;2.6647,-1.9749,-.8969;2.9987,-1.788,.8094;3.2818,.2241,-1.4306;4.2795,.0144,.0124; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0164782816 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2732,-.0103,-.0133;-2.2028,1.1437,-.5348;-3.1093,.019,-.0209;-2.2362,-.119,1.2297;-2.2412,-1.0156,-.7457;-2.1949,1.3256,-1.6191;-2.1944,2.0801,.0417;-2.2191,.728,1.9304;-2.2531,-1.0872,1.7505;-2.2361,-.9859,-1.8447;-2.2662,-2.0453,-.3607;.2807,-.0014,.0263;1.0064,1.1922,-.0589;1.0247,-1.175,.2051;2.4737,1.2139,.302;.4982,2.1338,-.2837;2.5167,-1.2806,-.0438;.5056,-2.1157,.4166;3.229,.0493,-.3442;2.5626,1.1284,1.403;2.9314,2.1764,.03;2.6683,-1.9834,-.8834;2.9864,-1.7789,.8239;3.2703,.2182,-1.4321;4.2707,.0147,.0098; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0165361173 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2684,-.0097,-.0125;-2.1944,1.1441,-.5343;-3.1016,.0185,-.0212;-2.2284,-.1188,1.2303;-2.231,-1.0156,-.7453;-2.1845,1.3261,-1.6185;-2.1862,2.08,.0428;-2.2112,.7284,1.9306;-2.2438,-1.087,1.751;-2.2235,-.9859,-1.8442;-2.2544,-2.0452,-.36;.2787,-.0014,.0254;.9997,1.1942,-.054;1.0174,-1.1779,.1966;2.4674,1.2163,.2985;.4865,2.1359,-.2668;2.51,-1.2818,-.038;.4939,-2.1183,.3977;3.2191,.0478,-.3449;2.562,1.1376,1.3997;2.9249,2.1768,.0189;2.6729,-1.9923,-.869;2.974,-1.769,.8392;3.257,.212,-1.4337;4.262,.0149,.0058; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0165921691 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2636,-.0092,-.0118;-2.1865,1.1444,-.5338;-3.0941,.018,-.0215;-2.2209,-.1187,1.2309;-2.2212,-1.0157,-.7449;-2.1746,1.3266,-1.6179;-2.1783,2.0799,.0439;-2.2035,.7287,1.9309;-2.2348,-1.0869,1.7515;-2.2115,-.9859,-1.8438;-2.2431,-2.0452,-.3593;.2771,-.0014,.0245;.9934,1.1965,-.0487;1.0104,-1.1809,.1876;2.4615,1.219,.2951;.4753,2.1378,-.2499;2.5035,-1.2831,-.0318;.4822,-2.121,.3779;3.2089,.0464,-.3459;2.5623,1.1475,1.3963;2.9188,2.1772,.0073;2.6783,-2.0018,-.8533;2.9614,-1.7584,.8555;3.242,.2056,-1.4356;4.2533,.0151,.0003; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0166459452 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2591,-.0085,-.0113;-2.1789,1.1447,-.5333;-3.0868,.0174,-.0218;-2.2136,-.1186,1.2314;-2.2118,-1.0158,-.7446;-2.1652,1.3272,-1.6174;-2.171,2.0799,.0449;-2.1962,.7291,1.9311;-2.2261,-1.0869,1.7519;-2.1999,-.9859,-1.8434;-2.2322,-2.0451,-.3587;.2759,-.0013,.0236;.9875,1.1987,-.043;1.0036,-1.1841,.1782;2.4561,1.2218,.2918;.4641,2.1403,-.2317;2.4973,-1.2845,-.0251;.471,-2.1234,.3577;3.1986,.0448,-.3471;2.5638,1.158,1.3929;2.9131,2.1776,-.005;2.6848,-2.0116,-.8362;2.9485,-1.7467,.8729;3.2254,.199,-1.4378;4.2449,.0153,-.0068; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0154691670 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5907,-.0223,-.0362;-2.3354,1.1747,-.5609;-3.167,.0235,-.0156;-2.352,-.1262,1.2593;-2.4002,-1.0482,-.7772;-2.3428,1.331,-1.6439;-2.2874,2.0922,.0337;-2.3062,.7321,1.9363;-2.3717,-1.1004,1.7572;-2.4051,-.9934,-1.8699;-2.4146,-2.0648,-.3722;.5945,.0036,.0553;1.1256,1.214,-.1046;1.14,-1.1881,.2802;2.5602,1.2344,.3868;.7354,1.9813,-.78;2.5995,-1.313,-.138;.6868,-1.9663,.9019;3.2835,.0643,-.3344;2.6148,1.0922,1.4791;3.0603,2.1871,.1551;2.7391,-1.9304,-1.042;3.0968,-1.8656,.678;3.3134,.307,-1.4088;4.3322,.0027,-.0004; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0154513128 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6054,-.0226,-.0372;-2.3379,1.1764,-.5619;-3.165,.0236,-.0154;-2.3539,-.1264,1.261;-2.4033,-1.05,-.7787;-2.3453,1.3317,-1.6447;-2.2876,2.0928,.0339;-2.3067,.7326,1.9367;-2.3731,-1.1009,1.7578;-2.408,-.9939,-1.8711;-2.4164,-2.0659,-.3726;.6171,.004,.0573;1.1246,1.2153,-.1055;1.1386,-1.1897,.2811;2.5602,1.2353,.3905;.7465,1.966,-.8067;2.5993,-1.3144,-.1428;.6956,-1.9513,.9305;3.283,.0647,-.3341;2.6157,1.0923,1.4824;3.0602,2.1881,.1583;2.7447,-1.9305,-1.0465;3.0926,-1.8654,.6766;3.3132,.3103,-1.4079;4.3317,.0017,.0001; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0154068661 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6049,-.023,-.0382;-2.3434,1.177,-.5606;-3.1763,.0238,-.015;-2.3583,-.1278,1.2603;-2.4099,-1.0495,-.7804;-2.3539,1.3349,-1.6436;-2.2929,2.0932,.036;-2.311,.7304,1.9375;-2.3785,-1.1028,1.7571;-2.4189,-.9928,-1.8733;-2.4253,-2.0666,-.3764;.6205,.0038,.0585;1.1329,1.219,-.1098;1.1463,-1.1938,.286;2.564,1.2368,.393;.7638,1.9474,-.8407;2.6022,-1.3164,-.1455;.709,-1.9344,.9649;3.2841,.0662,-.3329;2.61,1.0909,1.4857;3.0692,2.1888,.1699;2.7426,-1.9243,-1.0567;3.1034,-1.8732,.6638;3.3136,.3184,-1.4052;4.3329,-.0001,-.0004; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0153585785 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6206,-.0235,-.0395;-2.3491,1.1775,-.5618;-3.1772,.0238,-.0149;-2.3628,-.1275,1.2607;-2.4169,-1.0507,-.781;-2.36,1.3349,-1.6442;-2.2992,2.0925,.0359;-2.3154,.7307,1.9371;-2.3828,-1.1026,1.7562;-2.4264,-.9926,-1.8733;-2.4328,-2.0669,-.3765;.637,.0041,.0605;1.137,1.2177,-.1145;1.1507,-1.192,.2927;2.5673,1.2377,.3944;.7623,1.9561,-.8267;2.6056,-1.317,-.1479;.7086,-1.9448,.9481;3.2878,.0663,-.3317;2.6072,1.0893,1.486;3.0767,2.1882,.173;2.7314,-1.9178,-1.0647;3.1167,-1.8821,.6509;3.3178,.3183,-1.404;4.3371,.0009,.0002; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0152977648 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6281,-.0241,-.0409;-2.3585,1.1772,-.5626;-3.1892,.0241,-.0147;-2.3706,-.1274,1.2599;-2.4278,-1.0511,-.7814;-2.3688,1.3337,-1.6454;-2.3067,2.0929,.034;-2.3213,.7316,1.9356;-2.3895,-1.1019,1.7568;-2.4367,-.9944,-1.8739;-2.4424,-2.0671,-.3757;.6452,.0043,.063;1.1456,1.2183,-.1149;1.1602,-1.1924,.2961;2.5749,1.239,.395;.767,1.9571,-.8261;2.6118,-1.318,-.1514;.7161,-1.9462,.9518;3.2952,.0665,-.3302;2.6158,1.0929,1.4869;3.0828,2.1893,.1705;2.7335,-1.9144,-1.0718;3.1226,-1.8875,.6439;3.3282,.3188,-1.4023;4.3435,.0001,.0043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0152376966 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6409,-.0246,-.0424;-2.3674,1.1777,-.563;-3.1967,.0243,-.0145;-2.3783,-.128,1.2598;-2.4383,-1.0514,-.7827;-2.3785,1.3349,-1.6455;-2.3141,2.0928,.0344;-2.3275,.7306,1.9356;-2.3968,-1.1029,1.7559;-2.448,-.9939,-1.875;-2.4525,-2.0675,-.3773;.6566,.0043,.0655;1.1525,1.2178,-.1154;1.1675,-1.192,.2988;2.5822,1.2397,.3959;.7781,1.9496,-.8368;2.618,-1.3183,-.1545;.7296,-1.9385,.9674;3.3024,.0667,-.3295;2.6229,1.0949,1.4878;3.0898,2.19,.1705;2.7393,-1.9124,-1.0759;3.129,-1.8895,.6393;3.3377,.3215,-1.4009;4.3497,-.0016,.0072; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151703353 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6479,-.0252,-.0437;-2.3771,1.1773,-.5638;-3.2073,.0246,-.0144;-2.3867,-.1279,1.2588;-2.4495,-1.0516,-.783;-2.3906,1.3344,-1.6465;-2.3248,2.0928,.0332;-2.3362,.7309,1.9346;-2.4063,-1.1025,1.7555;-2.4621,-.9947,-1.8753;-2.4659,-2.0677,-.3773;.663,.0043,.0678;1.1609,1.2177,-.1161;1.1767,-1.1918,.3026;2.5902,1.2406,.3955;.7829,1.9527,-.8317;2.625,-1.3185,-.1564;.7384,-1.9422,.9656;3.3108,.0668,-.3283;2.6302,1.0965,1.4876;3.0987,2.1903,.1695;2.7376,-1.906,-1.0839;3.1409,-1.8971,.6288;3.3504,.3215,-1.3995;4.3572,-.0018,.0116; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0151102891 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6606,-.0257,-.0451;-2.3863,1.1777,-.5645;-3.215,.0248,-.0143;-2.3948,-.128,1.2587;-2.4601,-1.0522,-.7838;-2.3996,1.3345,-1.647;-2.3322,2.0929,.0326;-2.3426,.7308,1.9341;-2.4135,-1.1027,1.7552;-2.4726,-.995,-1.8761;-2.4757,-2.0679,-.3779;.6743,.0043,.0704;1.1678,1.2173,-.116;1.1843,-1.1916,.305;2.5976,1.2413,.3958;.7911,1.9484,-.8365;2.6316,-1.3187,-.1594;.7497,-1.9374,.9763;3.3186,.0669,-.3274;2.6378,1.0987,1.4879;3.1054,2.191,.1684;2.7421,-1.9035,-1.088;3.1474,-1.8997,.6237;3.3608,.323,-1.3982;4.3639,-.0031,.0152; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0150455023 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.669,-.0262,-.0464;-2.3961,1.1775,-.565;-3.2252,.0252,-.0142;-2.4035,-.1281,1.2579;-2.4714,-1.0523,-.7844;-2.4108,1.3347,-1.6476;-2.3417,2.0927,.032;-2.3507,.7306,1.9335;-2.4226,-1.1028,1.7546;-2.4856,-.9951,-1.8767;-2.4879,-2.0682,-.3786;.6818,.0042,.0728;1.1759,1.2169,-.1163;1.1932,-1.1914,.3082;2.6057,1.242,.3957;.7984,1.9472,-.8371;2.6388,-1.3188,-.1616;.7606,-1.937,.9801;3.327,.067,-.3266;2.6455,1.1003,1.4879;3.1136,2.1915,.1676;2.7442,-1.8992,-1.0939;3.1574,-1.9045,.6164;3.3724,.3239,-1.397;4.3715,-.0037,.0186; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149825357 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6805,-.0267,-.0476;-2.4056,1.1777,-.5657;-3.2339,.0254,-.0141;-2.412,-.1282,1.2576;-2.4824,-1.0527,-.7851;-2.4207,1.3347,-1.6483;-2.3503,2.0928,.0313;-2.3582,.7305,1.9329;-2.4309,-1.1028,1.7542;-2.4972,-.9954,-1.8773;-2.4989,-2.0684,-.3791;.6917,.0041,.0753;1.1833,1.2165,-.1163;1.2015,-1.1912,.3107;2.6135,1.2427,.3957;.8055,1.9453,-.8383;2.6458,-1.319,-.1639;.7713,-1.9351,.9868;3.3351,.0672,-.3259;2.6533,1.1022,1.4879;3.121,2.1921,.1665;2.7478,-1.8961,-1.0982;3.1657,-1.9078,.6106;3.383,.3248,-1.396;4.3786,-.0044,.0217; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0149187033 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6898,-.0272,-.0489;-2.4153,1.1777,-.5663;-3.2437,.0258,-.0141;-2.4208,-.1283,1.2569;-2.4936,-1.0528,-.7857;-2.4316,1.3349,-1.6488;-2.3596,2.0928,.0307;-2.3663,.7304,1.9323;-2.44,-1.1029,1.7536;-2.5098,-.9956,-1.8779;-2.5108,-2.0685,-.3797;.6998,.0039,.0778;1.1912,1.216,-.1163;1.2103,-1.191,.3136;2.6216,1.2433,.3955;.813,1.9435,-.8395;2.6532,-1.319,-.166;.7824,-1.9342,.9912;3.3435,.0673,-.3252;2.6615,1.1039,1.4879;3.1289,2.1926,.1655;2.7509,-1.8924,-1.1032;3.1751,-1.9117,.6042;3.3943,.3258,-1.395;4.3861,-.0051,.0248; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0148555145 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7006,-.0277,-.0501;-2.4249,1.1778,-.567;-3.2527,.0261,-.0141;-2.4295,-.1284,1.2565;-2.5047,-1.0531,-.7864;-2.4419,1.335,-1.6495;-2.3685,2.0928,.0301;-2.3742,.7303,1.9317;-2.4488,-1.103,1.7531;-2.5217,-.9958,-1.8785;-2.5222,-2.0687,-.3803;.7091,.0038,.0803;1.1987,1.2155,-.1162;1.2188,-1.1909,.3161;2.6295,1.244,.3954;.82,1.9419,-.84;2.6604,-1.3191,-.1681;.7934,-1.9327,.9973;3.3517,.0675,-.3247;2.6696,1.1056,1.4878;3.1365,2.1932,.1643;2.7546,-1.8892,-1.1075;3.1839,-1.9149,.5985;3.405,.3266,-1.3942;4.3935,-.0057,.0276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147923199 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.71,-.0282,-.0513;-2.4347,1.1778,-.5676;-3.2623,.0265,-.0141;-2.4384,-.1285,1.2559;-2.516,-1.0532,-.787;-2.4526,1.3351,-1.6501;-2.3777,2.0928,.0295;-2.3825,.7301,1.9311;-2.458,-1.1031,1.7525;-2.5342,-.9958,-1.8791;-2.5342,-2.0688,-.3809;.7172,.0035,.0829;1.2065,1.215,-.116;1.2276,-1.1907,.3188;2.6376,1.2446,.3952;.8274,1.9401,-.8411;2.6678,-1.319,-.1701;.8045,-1.932,1.0015;3.3601,.0677,-.3241;2.678,1.1073,1.4877;3.1443,2.1937,.1629;2.758,-1.8857,-1.112;3.1932,-1.9184,.5924;3.4161,.3274,-1.3933;4.401,-.0062,.0305; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0147295739 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7203,-.0287,-.0525;-2.4443,1.1779,-.5683;-3.2714,.0268,-.0141;-2.4473,-.1286,1.2553;-2.5271,-1.0533,-.7876;-2.463,1.3352,-1.6507;-2.3867,2.0928,.0288;-2.3905,.73,1.9305;-2.467,-1.1032,1.752;-2.5463,-.996,-1.8798;-2.5458,-2.0689,-.3815;.7259,.0033,.0854;1.2141,1.2144,-.1158;1.2363,-1.1907,.3213;2.6455,1.2452,.3949;.8341,1.9388,-.8409;2.6752,-1.319,-.1721;.8158,-1.9306,1.0076;3.3684,.0679,-.3237;2.6863,1.109,1.4875;3.1518,2.1943,.1616;2.762,-1.8826,-1.1161;3.2022,-1.9214,.5868;3.4268,.3282,-1.3925;4.4085,-.0067,.0332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146671678 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7299,-.0292,-.0537;-2.454,1.1779,-.5689;-3.281,.0273,-.0141;-2.4562,-.1287,1.2547;-2.5384,-1.0534,-.7883;-2.4736,1.3353,-1.6513;-2.3958,2.0928,.0282;-2.3987,.7299,1.9299;-2.4763,-1.1032,1.7514;-2.5587,-.996,-1.8804;-2.5577,-2.0689,-.3821;.734,.003,.088;1.2218,1.2138,-.1154;1.2453,-1.1905,.324;2.6536,1.2458,.3946;.8413,1.9369,-.842;2.6827,-1.3189,-.174;.8269,-1.9302,1.0111;3.3768,.0681,-.3232;2.6949,1.1108,1.4872;3.1595,2.1948,.1601;2.7656,-1.8792,-1.1203;3.2116,-1.9246,.5809;3.4378,.3289,-1.3918;4.4161,-.0071,.0358; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0146051059 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7402,-.0297,-.0549;-2.4635,1.1781,-.5695;-3.2902,.0277,-.0141;-2.4651,-.1288,1.2542;-2.5495,-1.0535,-.789;-2.4839,1.3354,-1.6519;-2.4047,2.0928,.0275;-2.4068,.7298,1.9293;-2.4854,-1.1033,1.7508;-2.5707,-.9961,-1.881;-2.5693,-2.069,-.3827;.7428,.0026,.0905;1.2293,1.2132,-.1151;1.2541,-1.1905,.3265;2.6616,1.2465,.3943;.8477,1.9358,-.8409;2.6902,-1.3189,-.1759;.8384,-1.9288,1.0175;3.3851,.0683,-.3229;2.7033,1.1125,1.487;3.167,2.1954,.1586;2.7697,-1.8762,-1.1241;3.2206,-1.9273,.5756;3.4483,.3296,-1.3912;4.4235,-.0075,.0382; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0145435475 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7499,-.0302,-.0561;-2.4731,1.1781,-.5702;-3.2998,.0281,-.0142;-2.4741,-.1288,1.2536;-2.5608,-1.0536,-.7896;-2.4945,1.3355,-1.6525;-2.4136,2.0928,.0269;-2.4149,.7297,1.9287;-2.4947,-1.1033,1.7502;-2.5831,-.9961,-1.8816;-2.5813,-2.0691,-.3834;.7509,.0023,.0933;1.2369,1.2126,-.1146;1.263,-1.1904,.3292;2.6696,1.2471,.3939;.8549,1.9337,-.8425;2.6977,-1.3188,-.1777;.8493,-1.9288,1.0202;3.3934,.0685,-.3226;2.712,1.1143,1.4867;3.1746,2.196,.157;2.7734,-1.873,-1.1281;3.2301,-1.9304,.5699;3.4589,.3303,-1.3906;4.4311,-.0078,.0405; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144822036 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7599,-.0307,-.0574;-2.4827,1.1782,-.5708;-3.3091,.0286,-.0142;-2.483,-.1289,1.253;-2.5721,-1.0537,-.7903;-2.5048,1.3357,-1.6531;-2.4225,2.0928,.0262;-2.423,.7295,1.9281;-2.5039,-1.1034,1.7496;-2.5953,-.9961,-1.8823;-2.5931,-2.0691,-.3841;.7593,.0019,.0959;1.2445,1.2119,-.1142;1.272,-1.1904,.3317;2.6776,1.2477,.3935;.8609,1.933,-.8401;2.7053,-1.3188,-.1795;.8613,-1.9272,1.0276;3.4017,.0688,-.3224;2.7207,1.116,1.4864;3.182,2.1966,.1554;2.7777,-1.87,-1.1317;3.2393,-1.9328,.5647;3.4694,.331,-1.3901;4.4386,-.0081,.0427; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0144216853 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7693,-.0313,-.0586;-2.4924,1.1782,-.5715;-3.3185,.0291,-.0143;-2.492,-.129,1.2523;-2.5834,-1.0537,-.7909;-2.5154,1.3358,-1.6537;-2.4314,2.0928,.0255;-2.4312,.7294,1.9274;-2.5133,-1.1035,1.7489;-2.6078,-.9961,-1.8829;-2.6052,-2.0691,-.3847;.767,.0014,.0988;1.2521,1.2112,-.1135;1.2811,-1.1902,.3345;2.6856,1.2483,.393;.8683,1.9305,-.8426;2.7129,-1.3186,-.1812;.8721,-1.9279,1.0286;3.4101,.069,-.3222;2.7296,1.1177,1.4859;3.1895,2.1972,.1536;2.7813,-1.8668,-1.1356;3.249,-1.9358,.559;3.48,.3316,-1.3897;4.4463,-.0083,.0448; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143612786 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7792,-.0318,-.0599;-2.5019,1.1783,-.5722;-3.3278,.0296,-.0144;-2.5009,-.1291,1.2516;-2.5947,-1.0537,-.7916;-2.5257,1.3359,-1.6544;-2.4403,2.0929,.0248;-2.4392,.7293,1.9267;-2.5226,-1.1035,1.7482;-2.6201,-.996,-1.8836;-2.6171,-2.0691,-.3854;.7751,.0009,.1014;1.2595,1.2103,-.113;1.2901,-1.1903,.337;2.6936,1.2488,.3925;.8736,1.9304,-.8382;2.7205,-1.3185,-.183;.8848,-1.9259,1.0378;3.4183,.0693,-.3221;2.7383,1.1194,1.4855;3.1967,2.1978,.1519;2.786,-1.8639,-1.139;3.2581,-1.938,.5539;3.4904,.3324,-1.3893;4.4538,-.0085,.0468; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0143020292 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7887,-.0324,-.0612;-2.5114,1.1783,-.5728;-3.3372,.0302,-.0144;-2.5098,-.1291,1.2509;-2.6061,-1.0537,-.7923;-2.5362,1.336,-1.6551;-2.4489,2.0929,.0241;-2.4472,.7292,1.926;-2.5319,-1.1035,1.7476;-2.6326,-.9959,-1.8843;-2.6293,-2.069,-.3861;.783,.0004,.1046;1.267,1.2096,-.112;1.2993,-1.1901,.34;2.7016,1.2495,.392;.8812,1.9273,-.8421;2.7282,-1.3183,-.1847;.8951,-1.9272,1.0368;3.4266,.0696,-.322;2.7474,1.1212,1.485;3.2041,2.1984,.1499;2.7893,-1.8606,-1.1428;3.2679,-1.9409,.5483;3.5006,.3329,-1.389;4.4614,-.0085,.0486; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0142427031 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7982,-.0329,-.0625;-2.5209,1.1784,-.5736;-3.3465,.0308,-.0145;-2.5187,-.1292,1.2502;-2.6175,-1.0536,-.7931;-2.5465,1.3362,-1.6557;-2.4577,2.0929,.0233;-2.4552,.729,1.9253;-2.5413,-1.1036,1.7468;-2.645,-.9958,-1.885;-2.6413,-2.0689,-.3869;.7907,-.0002,.1072;1.2743,1.2085,-.1115;1.3084,-1.1903,.3424;2.7095,1.25,.3914;.886,1.9276,-.8361;2.7358,-1.3181,-.1864;.9085,-1.9249,1.0478;3.4349,.0699,-.322;2.7562,1.1228,1.4845;3.2112,2.199,.148;2.7941,-1.8577,-1.146;3.2771,-1.9428,.5431;3.511,.3337,-1.3887;4.469,-.0087,.0506; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141847536 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8079,-.0335,-.0639;-2.5303,1.1785,-.5743;-3.3557,.0314,-.0146;-2.5275,-.1292,1.2495;-2.6289,-1.0536,-.7938;-2.5568,1.3363,-1.6564;-2.466,2.093,.0226;-2.4629,.7289,1.9246;-2.5505,-1.1036,1.7461;-2.6575,-.9957,-1.8857;-2.6535,-2.0689,-.3876;.7988,-.0008,.1106;1.2815,1.208,-.1103;1.3177,-1.1901,.3456;2.7173,1.2506,.3908;.893,1.9245,-.84;2.7435,-1.3179,-.1881;.9188,-1.9263,1.0464;3.443,.0702,-.3221;2.7654,1.1246,1.4839;3.2183,2.1996,.1458;2.7974,-1.8546,-1.1498;3.2871,-1.9456,.5375;3.5208,.3342,-1.3887;4.4765,-.0086,.0519; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0141265705 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8172,-.0341,-.0653;-2.5397,1.1786,-.575;-3.3651,.0321,-.0147;-2.5363,-.1292,1.2487;-2.6404,-1.0534,-.7946;-2.5672,1.3365,-1.6571;-2.4745,2.093,.0218;-2.4707,.7288,1.9238;-2.5598,-1.1037,1.7453;-2.6701,-.9955,-1.8864;-2.6656,-2.0688,-.3884;.8064,-.0015,.1135;1.2889,1.2068,-.1096;1.3269,-1.1904,.348;2.7252,1.2511,.3901;.898,1.9243,-.8348;2.7512,-1.3176,-.1897;.9322,-1.9247,1.0565;3.4513,.0707,-.3222;2.7743,1.1263,1.4834;3.2252,2.2003,.1438;2.8021,-1.8517,-1.1528;3.2964,-1.9474,.5325;3.5309,.335,-1.3885;4.4842,-.0085,.0535; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0140695774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 25 MxSgA2= 25. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8272,-.0347,-.0668;-2.549,1.1788,-.5758;-3.3743,.0328,-.0148;-2.545,-.1293,1.248;-2.6519,-1.0534,-.7954;-2.5773,1.3367,-1.6579;-2.4826,2.093,.021;-2.4781,.7287,1.923;-2.5688,-1.1037,1.7445;-2.6825,-.9953,-1.8872;-2.6777,-2.0687,-.3892;.8149,-.0022,.1169;1.2959,1.2062,-.1083;1.3362,-1.1904,.3513;2.733,1.2518,.3895;.9042,1.9217,-.8368;2.759,-1.3175,-.1913;.9428,-1.9255,1.0568;3.4593,.071,-.3226;2.7835,1.1281,1.4827;3.2322,2.201,.1416;2.8058,-1.8489,-1.1562;3.3064,-1.9498,.5272;3.5401,.3355,-1.3887;4.4916,-.0083,.0542; 1 open 1 0 1 -426.787889852315 -426.832589929572 -0.044700077257 -426.888230521256 -0.055640591684 -426.897818492521 -0.009587971265 -426.900500462699 -0.002681970178 -426.901999197688 -0.001498734988 -426.902557830891 -0.000558633203 -426.902834135672 -0.000276304782 -426.903161670288 -0.000327534616 -426.903347678538 -0.000186008250 -426.903431645123 -0.000083966585 -426.903472652485 -0.000041007362 -426.903488521081 -0.000015868596 -426.903492272477 -0.000003751397 -426.903492581053 -0.000000308576 -426.903533600513 -0.000041019460 -426.903533846077 -0.000000245564 -426.903533852962 -0.000000006885 -426.903533855429 -0.000000002467 -426.903533856107 -0.000000000677 -426.903533856349 -0.000000000242 -426.903533856539 -0.000000000190 -426.903533856662 -0.000000000123 -426.903533856771 -0.000000000109 -426.903533856928 -0.000000000157 -426.903533857058 -0.000000000131 -426.903533857180 -0.000000000121 -426.903533857245 -0.000000000066 -426.903533857260 -0.000000000015 -426.903533857264 -0.000000000004 -426.903533857 30 0.2315 4.218617387254e+02 -2.131125593849e+03 7.097710656874e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585397. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.23D-01 1.56D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 2.17D-02 3.77D-02. 72 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.34D-03 1.02D-02. 72 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.26D-05 1.02D-03. 72 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 3.56D-07 9.67D-05. 72 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 4.78D-09 7.96D-06. 72 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 4.30D-11 7.57D-07. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 3.78D-13 6.33D-08. 8 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 2.63D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 552 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 191.932 -1.949 140.461 1.983 -8.089 108.066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.00380 0.00151 0.10349 0.00194 0.00165 -0.00010 -0.00007 -0.00017 -0.00015 -0.00009 -0.00004 0.20737 -0.06720 -0.05775 0.02584 0.00627 0.02774 0.00662 -0.02805 -0.00355 0.00053 -0.00523 -0.00398 0.00016 -0.00177 -2.13667 0.85062 58.17029 1.09196 0.92556 -0.23281 -0.16426 -0.38755 -0.32756 -0.20560 -0.10020 116.56194 -37.77463 -32.46106 14.52208 14.01575 15.59095 14.79011 -15.76660 -7.94026 1.18236 -11.68852 -8.88639 0.34939 -3.94680 -0.76242 0.30352 20.75661 0.38964 0.33026 -0.08307 -0.05861 -0.13829 -0.11688 -0.07336 -0.03575 41.59220 -13.47893 -11.58291 5.18184 5.00117 5.56324 5.27748 -5.62592 -2.83328 0.42190 -4.17075 -3.17088 0.12467 -1.40832 -0.71272 0.28374 19.40352 0.36424 0.30873 -0.07766 -0.05479 -0.12927 -0.10926 -0.06858 -0.03342 38.88088 -12.60026 -10.82784 4.84405 4.67515 5.20058 4.93345 -5.25917 -2.64859 0.39439 -3.89887 -2.96418 0.11655 -1.31651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 -0.110376 0.024061 0.254428 0.028673 0.019232 -0.000879 -0.001385 -0.000689 -0.000957 -0.000885 -0.001482 0.258887 0.050607 0.067491 0.012646 0.008434 0.013732 0.007302 -0.004590 -0.000234 -0.002297 -0.001088 -0.001987 0.000487 -0.001674 0.054320 -0.010784 -0.127184 -0.016737 -0.008976 -0.001178 0.003094 -0.000898 0.000557 -0.001612 0.003387 -0.227367 0.127618 0.128052 -0.007345 0.001158 -0.004860 0.000412 -0.002337 -0.000737 0.001373 0.000364 0.000052 0.001128 0.000922 0.056057 -0.013277 -0.127244 -0.011936 -0.010256 0.002058 -0.001709 0.001586 0.000400 0.002496 -0.001905 -0.031520 -0.178225 -0.195543 -0.005301 -0.009592 -0.008872 -0.007714 0.006928 0.000971 0.000924 0.000724 0.001935 -0.001615 0.000752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.004446 0.001239 -0.011371 0.000005 -0.003470 0.000896 0.002504 0.001223 -0.001804 -0.000483 -0.002504 0.007261 0.079625 -0.071922 0.002753 0.015522 -0.006647 -0.016661 0.009299 0.000829 -0.000980 0.000414 0.000815 0.000901 -0.000054 0.002880 -0.000890 -0.000784 0.001071 -0.002859 -0.002764 0.000682 0.002135 0.001802 -0.002658 0.000188 0.005229 0.178595 -0.164771 0.008598 -0.002787 -0.009531 0.003939 0.006118 -0.001867 -0.000455 0.002186 0.000014 0.001739 -0.000610 -0.000087 -0.002040 0.000171 -0.000647 0.002458 -0.002260 0.001099 0.002734 -0.003077 0.001725 0.000079 0.039149 -0.116694 -0.120203 0.000055 0.009314 -0.000019 0.007769 -0.002992 -0.000127 -0.001316 -0.000239 0.000197 -0.000237 -0.000083 0.9995 -0.027 -0.0173 0.0271 0.9996 0.0059 0.0171 -0.0063 0.9998 -0.1105 0.0544 0.0561 -14.834 7.305 7.529 -5.293 2.607 2.687 -4.948 2.437 2.511 1 C 13 0.0045 0.488 0.8729 -0.0448 0.8721 -0.4873 0.999 0.037 -0.0258 -0.0144 -0.0097 0.0241 -1.935 -1.303 3.238 -0.691 -0.465 1.155 -0.646 -0.435 1.08 2 C 13 0.0265 0.9172 -0.3976 0.0137 0.3974 0.9176 0.9996 -0.0298 -0.0021 -0.1276 -0.1272 0.2548 -17.121 -17.067 34.187 -6.109 -6.09 12.199 -5.711 -5.693 11.404 3 C 13 -0.0032 0.9913 0.1318 -0.0262 -0.1319 0.9909 0.9997 -3.0E-4 0.0263 -0.0168 -0.0119 0.0287 -2.258 -1.594 3.851 -0.806 -0.569 1.374 -0.753 -0.532 1.285 4 C 13 0.0051 -0.6079 0.794 0.1638 0.7838 0.5991 0.9865 -0.127 -0.1036 -0.0122 -0.0078 0.02 -1.631 -1.05 2.681 -0.582 -0.375 0.957 -0.544 -0.35 0.894 5 C 13 0.6414 0.4848 0.5947 -0.6149 0.7883 0.0205 -0.4589 -0.3788 0.8037 -0.0028 -0.0019 0.0047 -1.475 -1.033 2.508 -0.526 -0.369 0.895 -0.492 -0.345 0.837 6 H 1 0.8972 -0.3437 -0.2774 0.1777 -0.2942 0.9391 0.4044 0.8918 0.2029 -0.0026 -0.0019 0.0045 -1.363 -1.027 2.39 -0.486 -0.366 0.853 -0.455 -0.342 0.797 7 H 1 0.1288 0.8041 -0.5804 0.8948 -0.3466 -0.2816 0.4276 0.483 0.7641 -0.0027 -0.0018 0.0045 -1.427 -0.979 2.406 -0.509 -0.349 0.859 -0.476 -0.326 0.803 8 H 1 -0.0531 0.6812 0.7302 0.9102 0.3337 -0.2451 -0.4107 0.6516 -0.6378 -0.0026 -0.0021 0.0047 -1.388 -1.123 2.51 -0.495 -0.401 0.896 -0.463 -0.374 0.837 9 H 1 0.6291 -0.5779 0.5199 0.6354 0.7676 0.0844 -0.4478 0.2772 0.85 -0.0026 -0.0018 0.0045 -1.407 -0.972 2.379 -0.502 -0.347 0.849 -0.469 -0.324 0.794 10 H 1 0.884 0.3735 -0.2811 0.2589 0.1095 0.9597 -0.3892 0.9212 -1.0E-4 -0.0026 -0.0018 0.0044 -1.387 -0.985 2.372 -0.495 -0.351 0.846 -0.463 -0.328 0.791 11 H 1 -0.0124 0.982 -0.1886 -0.023 0.1883 0.9818 0.9997 0.0165 0.0202 -0.235 -0.0241 0.2591 -31.532 -3.238 34.77 -11.251 -1.156 12.407 -10.518 -1.08 11.598 12 C 13 -0.4656 0.2998 0.8327 0.7373 -0.389 0.5523 0.4895 0.8711 -0.04 -0.3201 0.1424 0.1777 -42.954 19.106 23.848 -15.327 6.818 8.51 -14.328 6.373 7.955 13 C 13 0.4212 0.2984 0.8565 0.7827 0.3575 -0.5095 -0.4582 0.885 -0.083 -0.3185 0.1419 0.1766 -42.735 19.042 23.693 -15.249 6.795 8.454 -14.255 6.352 7.903 14 C 13 -0.3699 0.4954 0.786 0.0967 0.8619 -0.4978 0.924 0.1081 0.3667 -0.0093 -0.0071 0.0164 -1.25 -0.948 2.198 -0.446 -0.338 0.784 -0.417 -0.316 0.733 15 C 13 0.4054 -0.6094 0.6813 -0.5154 0.4632 0.721 0.755 0.6435 0.1263 -0.0196 -0.0016 0.0212 -10.448 -0.862 11.31 -3.728 -0.308 4.036 -3.485 -0.288 3.773 16 H 1 0.3856 0.3125 0.8681 0.124 0.9148 -0.3844 0.9143 -0.2559 -0.314 -0.0131 -0.0058 0.0189 -1.76 -0.772 2.532 -0.628 -0.275 0.903 -0.587 -0.258 0.844 17 C 13 0.4879 0.6421 -0.5913 0.425 0.417 0.8034 0.7625 -0.6433 -0.0694 -0.0194 -0.0016 0.021 -10.351 -0.853 11.204 -3.694 -0.304 3.998 -3.453 -0.284 3.737 18 H 1 0.7328 -0.6153 -0.2907 0.4952 0.7751 -0.3924 0.4668 0.1436 0.8726 -0.0148 0.0051 0.0097 -1.989 0.687 1.303 -0.71 0.245 0.465 -0.664 0.229 0.435 19 C 13 0.7479 -0.476 0.4627 0.2834 0.8592 0.426 -0.6003 -0.1875 0.7775 -0.0019 -5.0E-4 0.0024 -1.023 -0.281 1.304 -0.365 -0.1 0.465 -0.341 -0.094 0.435 20 H 1 0.9294 0.2944 0.2226 -0.355 0.5475 0.7578 -0.1012 0.7833 -0.6133 -0.0027 2.0E-4 0.0025 -1.449 0.099 1.35 -0.517 0.035 0.482 -0.483 0.033 0.45 21 H 1 0.8217 -0.1577 -0.5477 0.1213 0.9873 -0.1024 0.5569 0.0177 0.8304 -0.0026 4.0E-4 0.0022 -1.4 0.235 1.166 -0.5 0.084 0.416 -0.467 0.078 0.389 22 H 1 0.9433 -0.3318 0.0123 0.3309 0.9364 -0.1167 0.0272 0.1142 0.9931 -0.0023 3.0E-4 0.002 -1.213 0.168 1.045 -0.433 0.06 0.373 -0.405 0.056 0.348 23 H 1 -0.5078 0.1713 0.8443 -0.4864 0.7519 -0.4451 0.7111 0.6366 0.2985 -0.0027 7.0E-4 0.002 -1.445 0.366 1.079 -0.516 0.131 0.385 -0.482 0.122 0.36 24 H 1 2.70656881e-01 -6.95769863e-02 -2.31259355e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 -0.000000176 0.000000041 -0.000000298 0.000000240 0.000000658 0.000000451 0.000000171 0.000000581 -0.000000318 -0.000000052 0.000000446 -0.000000808 0.000000041 -0.000000220 0.000000421 0.000000232 -0.000000149 -0.000001006 0.000000193 -0.000000038 -0.000000956 -0.000000060 0.000001256 -0.000000097 -0.000000177 0.000000624 0.000000318 -0.000000007 -0.000000249 0.000000328 -0.000000245 0.000000416 0.000000346 0.000000089 -0.000000417 -0.000000034 0.000000616 -0.000000800 0.000000170 -0.000000864 0.000000361 0.000000712 -0.000000147 -0.000000714 0.000000111 0.000000008 0.000000242 -0.000000934 0.000000294 -0.000000069 0.000000526 -0.000000176 0.000000351 0.000000457 -0.000000707 -0.000000587 0.000000064 0.000000042 0.000000245 -0.000000470 0.000000515 0.000000175 -0.000000623 -0.000000118 -0.000000747 0.000000603 -0.000000243 -0.000000169 0.000000734 0.000000211 -0.000000756 -0.000000047 0.000000319 -0.000000482 0.000000352 0.000001256 0.000000466 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -426.795643215556 -426.838745389896 -0.043102174340 -426.890694946236 -0.051949556340 -426.899825461025 -0.009130514789 -426.901986285802 -0.002160824777 -426.903199941466 -0.001213655664 -426.903506087699 -0.000306146233 -426.903694383988 -0.000188296289 -426.903839596517 -0.000145212529 -426.903924257036 -0.000084660519 -426.903955753976 -0.000031496940 -426.903965446197 -0.000009692220 -426.903968051619 -0.000002605422 -426.903968644571 -0.000000592952 -426.904001922154 -0.000033277582 -426.904002215817 -0.000000293663 -426.904002229430 -0.000000013613 -426.904002240272 -0.000000010842 -426.904002242945 -0.000000002674 -426.904002243934 -0.000000000989 -426.904002244527 -0.000000000593 -426.904002244828 -0.000000000301 -426.904002245102 -0.000000000274 -426.904002245338 -0.000000000235 -426.904002245458 -0.000000000120 -426.904002245496 -0.000000000038 -426.904002245516 -0.000000000020 -426.904002245507 0.000000000009 -426.904002246 28 0.4631 4.218201607538e+02 -2.130848882469e+03 7.096685761050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.802343458575 -426.844336786094 -0.041993327520 -426.893285871283 -0.048949085189 -426.902283233042 -0.008997361759 -426.904024435417 -0.001741202375 -426.905023119794 -0.000998684377 -426.905223948597 -0.000200828803 -426.905327651266 -0.000103702668 -426.905373472466 -0.000045821201 -426.905399098751 -0.000025626284 -426.905407790195 -0.000008691444 -426.905410610713 -0.000002820518 -426.905441665339 -0.000031054626 -426.905441992266 -0.000000326927 -426.905442036176 -0.000000043910 -426.905442059031 -0.000000022855 -426.905442082131 -0.000000023100 -426.905442094603 -0.000000012472 -426.905442099212 -0.000000004609 -426.905442100981 -0.000000001769 -426.905442101925 -0.000000000944 -426.905442102267 -0.000000000342 -426.905442102307 -0.000000000040 -426.905442102315 -0.000000000008 -426.905442102314 0.000000000001 -426.905442102 25 0.6445 4.217687284609e+02 -2.130563645817e+03 7.095656791316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.808185043345 -426.849490637442 -0.041305594097 -426.896190802763 -0.046700165321 -426.905295756066 -0.009104953303 -426.906757768017 -0.001462011950 -426.907600998777 -0.000843230761 -426.907737072077 -0.000136073300 -426.907788579716 -0.000051507639 -426.907801533370 -0.000012953654 -426.907807676581 -0.000006143210 -426.907809568657 -0.000001892076 -426.907829620590 -0.000020051933 -426.907829943453 -0.000000322863 -426.907830001238 -0.000000057786 -426.907830025310 -0.000000024072 -426.907830062581 -0.000000037271 -426.907830077427 -0.000000014846 -426.907830079927 -0.000000002500 -426.907830080226 -0.000000000299 -426.907830080287 -0.000000000061 -426.907830080304 -0.000000000017 -426.907830080313 -0.000000000009 -426.907830080 22 0.7777 4.217116832609e+02 -2.130330295985e+03 7.094901224457e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.813451877411 -426.854379629544 -0.040927752133 -426.899451593814 -0.045071964270 -426.908827816027 -0.009376222212 -426.910128159950 -0.001300343924 -426.910868878404 -0.000740718453 -426.910969288292 -0.000100409888 -426.910999175537 -0.000029887245 -426.911003950967 -0.000004775429 -426.911005641072 -0.000001690105 -426.911018876008 -0.000013234936 -426.911019156119 -0.000000280111 -426.911019182525 -0.000000026406 -426.911019193687 -0.000000011162 -426.911019202400 -0.000000008713 -426.911019206006 -0.000000003606 -426.911019207318 -0.000000001312 -426.911019207497 -0.000000000180 -426.911019207544 -0.000000000047 -426.911019207556 -0.000000000012 -426.911019207559 -0.000000000003 -426.911019208 21 0.8698 4.216515304996e+02 -2.130181593644e+03 7.094569498356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8698 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.818342157951 -426.859107939394 -0.040765781443 -426.902904834520 -0.043796895126 -426.912777784814 -0.009872950294 -426.913978784694 -0.001200999880 -426.914658267158 -0.000679482465 -426.914742461971 -0.000084194812 -426.914765370792 -0.000022908821 -426.914768793588 -0.000003422796 -426.914781889399 -0.000013095811 -426.914782230024 -0.000000340625 -426.914782278586 -0.000000048562 -426.914782302673 -0.000000024087 -426.914782315358 -0.000000012685 -426.914782318576 -0.000000003218 -426.914782319037 -0.000000000461 -426.914782319124 -0.000000000086 -426.914782319148 -0.000000000024 -426.914782319153 -0.000000000005 -426.914782319 19 0.9307 4.215928082018e+02 -2.130161978110e+03 7.094859572244e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9307 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.823035644824 -426.863760260922 -0.040724616098 -426.906865789897 -0.043105528974 -426.916986579698 -0.010120789801 -426.918116477215 -0.001129897517 -426.918759280515 -0.000642803300 -426.918836094246 -0.000076813731 -426.918856473648 -0.000020379402 -426.918859799732 -0.000003326084 -426.918873051512 -0.000013251780 -426.918873387915 -0.000000336402 -426.918873430978 -0.000000043064 -426.918873452063 -0.000000021085 -426.918873462588 -0.000000010524 -426.918873465176 -0.000000002588 -426.918873465652 -0.000000000476 -426.918873465733 -0.000000000081 -426.918873465757 -0.000000000025 -426.918873465764 -0.000000000007 -426.918873466 19 0.9703 4.215389233726e+02 -2.130305111509e+03 7.095921850866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9703 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.827694125306 -426.868405536000 -0.040711410694 -426.910876897958 -0.042471361958 -426.921265921250 -0.010389023292 -426.922348743622 -0.001082822371 -426.922962896762 -0.000614153140 -426.923035434071 -0.000072537310 -426.923054027941 -0.000018593869 -426.923057229436 -0.000003201495 -426.923070800776 -0.000013571341 -426.923071127109 -0.000000326332 -426.923071159274 -0.000000032165 -426.923071175033 -0.000000015758 -426.923071181239 -0.000000006207 -426.923071182837 -0.000000001597 -426.923071183184 -0.000000000347 -426.923071183250 -0.000000000066 -426.923071183268 -0.000000000018 -426.923071183273 -0.000000000005 -426.923071183 19 0.9959 4.214923305535e+02 -2.130639401580e+03 7.097885457807e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9959 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.832439994495 -426.873084985073 -0.040644990578 -426.914916095694 -0.041831110620 -426.925480268300 -0.010564172606 -426.926512752678 -0.001032484378 -426.927097636455 -0.000584883777 -426.927166654531 -0.000069018076 -426.927183412156 -0.000016757625 -426.927186383228 -0.000002971071 -426.927199294374 -0.000012911146 -426.927199607279 -0.000000312906 -426.927199631330 -0.000000024051 -426.927199642812 -0.000000011482 -426.927199646481 -0.000000003669 -426.927199647502 -0.000000001021 -426.927199647743 -0.000000000241 -426.927199647807 -0.000000000064 -426.927199647815 -0.000000000008 -426.927199647819 -0.000000000005 -426.927199648 19 1.0127 4.214547458140e+02 -2.131188562356e+03 7.100859857118e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0127 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.837327017136 -426.877793693957 -0.040466676821 -426.918868660575 -0.041074966618 -426.929510874017 -0.010642213442 -426.930486080924 -0.000975206907 -426.931038980938 -0.000552900013 -426.931104606736 -0.000065625798 -426.931119570839 -0.000014964104 -426.931122274363 -0.000002703524 -426.931133932447 -0.000011658083 -426.931134238772 -0.000000306325 -426.931134258567 -0.000000019795 -426.931134267278 -0.000000008711 -426.931134269869 -0.000000002591 -426.931134270647 -0.000000000778 -426.931134270842 -0.000000000194 -426.931134270892 -0.000000000050 -426.931134270909 -0.000000000017 -426.931134270913 -0.000000000005 -426.931134271 19 1.0239 4.214273863689e+02 -2.131971224484e+03 7.104931880335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.842320428935 -426.882471548708 -0.040151119773 -426.922653550220 -0.040182001512 -426.933276274953 -0.010622724733 -426.934190178431 -0.000913903478 -426.934710038197 -0.000519859766 -426.934772546350 -0.000062508153 -426.934785866039 -0.000013319688 -426.934788306828 -0.000002440789 -426.934798750470 -0.000010443642 -426.934799063458 -0.000000312988 -426.934799081394 -0.000000017936 -426.934799088568 -0.000000007175 -426.934799090710 -0.000000002141 -426.934799091385 -0.000000000676 -426.934799091558 -0.000000000173 -426.934799091607 -0.000000000049 -426.934799091619 -0.000000000012 -426.934799091619 0.000000000000 -426.934799092 19 1.0315 4.214110444306e+02 -2.132998249879e+03 7.110152180662e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0315 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.847283153706 -426.886999124597 -0.039715970891 -426.926217678217 -0.039218553620 -426.936723058319 -0.010505380102 -426.937586879675 -0.000863821356 -426.938075654015 -0.000488774340 -426.938135367834 -0.000059713819 -426.938147252601 -0.000011884767 -426.938149427618 -0.000002175017 -426.938160674727 -0.000011247109 -426.938161003089 -0.000000328362 -426.938161020513 -0.000000017424 -426.938161026899 -0.000000006385 -426.938161028827 -0.000000001928 -426.938161029458 -0.000000000631 -426.938161029628 -0.000000000170 -426.938161029684 -0.000000000056 -426.938161029700 -0.000000000016 -426.938161029698 0.000000000002 -426.938161030 19 1.0366 4.214059954656e+02 -2.134268360990e+03 7.116514064348e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0366 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.852003236781 -426.891223034293 -0.039219797512 -426.929538928466 -0.038315894172 -426.939861655393 -0.010322726928 -426.940676264579 -0.000814609185 -426.941139049356 -0.000462784778 -426.941196385167 -0.000057335811 -426.941207063644 -0.000010678477 -426.941221752636 -0.000014688992 -426.941222354997 -0.000000602361 -426.941222453193 -0.000000098196 -426.941222485650 -0.000000032456 -426.941222505825 -0.000000020175 -426.941222508891 -0.000000003067 -426.941222509402 -0.000000000511 -426.941222509580 -0.000000000177 -426.941222509608 -0.000000000028 -426.941222509621 -0.000000000013 -426.941222509625 -0.000000000005 -426.941222510 19 1.0400 4.214117403788e+02 -2.135761793436e+03 7.123923340890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0400 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.856261469860 -426.895001679802 -0.038740209941 -426.932617292551 -0.037615612749 -426.942704783043 -0.010087490492 -426.943482958815 -0.000778175772 -426.943926773141 -0.000443814326 -426.943982093174 -0.000055320034 -426.943991827411 -0.000009734237 -426.944009250031 -0.000017422620 -426.944009836582 -0.000000586550 -426.944009925670 -0.000000089088 -426.944009954968 -0.000000029298 -426.944009972868 -0.000000017900 -426.944009975799 -0.000000002931 -426.944009976290 -0.000000000492 -426.944009976462 -0.000000000172 -426.944009976489 -0.000000000027 -426.944009976500 -0.000000000011 -426.944009976507 -0.000000000007 -426.944009977 19 1.0422 4.214267879594e+02 -2.137436960984e+03 7.132182849526e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.859905129312 -426.898248595823 -0.038343466511 -426.935464871003 -0.037216275180 -426.945286819147 -0.009821948144 -426.946043123689 -0.000756304543 -426.946475895052 -0.000432771363 -426.946529535381 -0.000053640329 -426.946538570583 -0.000009035201 -426.946558678253 -0.000020107670 -426.946559258557 -0.000000580304 -426.946559341858 -0.000000083301 -426.946559369501 -0.000000027643 -426.946559386004 -0.000000016504 -426.946559388856 -0.000000002852 -426.946559389336 -0.000000000480 -426.946559389508 -0.000000000171 -426.946559389535 -0.000000000027 -426.946559389550 -0.000000000015 -426.946559389555 -0.000000000005 -426.946559390 19 1.0436 4.214488294760e+02 -2.139237111633e+03 7.141024422662e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0436 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.862872470315 -426.900939668825 -0.038067198511 -426.938094777190 -0.037155108365 -426.947639784981 -0.009545007790 -426.948392327154 -0.000752542173 -426.948821849635 -0.000429522481 -426.948874162858 -0.000052313223 -426.948882764897 -0.000008602039 -426.948903550257 -0.000020785360 -426.948904132135 -0.000000581879 -426.948904212145 -0.000000080010 -426.948904239156 -0.000000027011 -426.948904255006 -0.000000015851 -426.948904257818 -0.000000002811 -426.948904258303 -0.000000000486 -426.948904258473 -0.000000000170 -426.948904258505 -0.000000000032 -426.948904258521 -0.000000000016 -426.948904258523 -0.000000000002 -426.948904259 19 1.0444 4.214753435841e+02 -2.141104716049e+03 7.150176916806e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0444 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.865161415715 -426.903084712146 -0.037923296430 -426.940512723390 -0.037428011245 -426.949796088452 -0.009283365061 -426.950555972002 -0.000759883551 -426.950989428801 -0.000433456798 -426.951040767506 -0.000051338705 -426.951049142365 -0.000008374859 -426.951069482459 -0.000020340094 -426.951070066157 -0.000000583697 -426.951070144749 -0.000000078592 -426.951070171918 -0.000000027169 -426.951070187604 -0.000000015686 -426.951070190388 -0.000000002783 -426.951070190864 -0.000000000477 -426.951070191034 -0.000000000170 -426.951070191079 -0.000000000045 -426.951070191089 -0.000000000010 -426.951070191090 -0.000000000001 -426.951070191 19 1.0449 4.215042180706e+02 -2.142993782132e+03 7.159423939542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0449 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.866800005496 -426.904707981803 -0.037907976307 -426.942720487129 -0.038012505326 -426.951765536549 -0.009045049420 -426.952552774476 -0.000787237927 -426.952996654729 -0.000443880254 -426.953047377206 -0.000050722477 -426.953055706338 -0.000008329132 -426.953074286095 -0.000018579757 -426.953074864500 -0.000000578406 -426.953074943031 -0.000000078531 -426.953074970983 -0.000000027951 -426.953074986858 -0.000000015876 -426.953074989654 -0.000000002796 -426.953074990137 -0.000000000483 -426.953074990311 -0.000000000173 -426.953074990349 -0.000000000039 -426.953074990364 -0.000000000015 -426.953074990362 0.000000000003 -426.953074990 19 1.0452 4.215340050676e+02 -2.144873653036e+03 7.168621350993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0452 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.867826549621 -426.905835012317 -0.038008462696 -426.944716573529 -0.038881561213 -426.953566229758 -0.008849656228 -426.954395352423 -0.000829122665 -426.954855517093 -0.000460164670 -426.954906018523 -0.000050501430 -426.954914486808 -0.000008468284 -426.954930190821 -0.000015704014 -426.954930765753 -0.000000574931 -426.954930845512 -0.000000079759 -426.954930874792 -0.000000029280 -426.954930891178 -0.000000016386 -426.954930894000 -0.000000002822 -426.954930894495 -0.000000000495 -426.954930894679 -0.000000000184 -426.954930894713 -0.000000000034 -426.954930894720 -0.000000000007 -426.954930894726 -0.000000000006 -426.954930895 19 1.0453 4.215638519417e+02 -2.146726301166e+03 7.177684263628e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0453 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.868281802221 -426.906489168073 -0.038207365852 -426.946524016124 -0.040034848051 -426.955208850785 -0.008684834661 -426.956093518115 -0.000884667330 -426.956575100792 -0.000481582676 -426.956625701538 -0.000050600746 -426.956634402500 -0.000008700962 -426.956645976320 -0.000011573820 -426.956646551600 -0.000000575279 -426.956646633669 -0.000000082069 -426.956646664643 -0.000000030974 -426.956646681846 -0.000000017203 -426.956646684702 -0.000000002856 -426.956646685199 -0.000000000497 -426.956646685391 -0.000000000192 -426.956646685420 -0.000000000029 -426.956646685434 -0.000000000014 -426.956646685437 -0.000000000003 -426.956646685 19 1.0454 4.215932978163e+02 -2.148541606364e+03 7.186564771760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.868206195558 -426.906690106016 -0.038483910458 -426.948125801912 -0.041435695896 -426.956675925735 -0.008550123823 -426.957653865090 -0.000977939355 -426.958161359332 -0.000507494242 -426.958212489991 -0.000051130659 -426.958221591833 -0.000009101842 -426.958228379278 -0.000006787445 -426.958228960304 -0.000000581026 -426.958229046029 -0.000000085725 -426.958229079305 -0.000000033276 -426.958229097540 -0.000000018235 -426.958229100457 -0.000000002917 -426.958229100969 -0.000000000512 -426.958229101161 -0.000000000192 -426.958229101191 -0.000000000030 -426.958229101211 -0.000000000020 -426.958229101214 -0.000000000002 -426.958229101 19 1.0454 4.216220939260e+02 -2.150313405417e+03 7.195233363290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.867641013841 -426.906455375911 -0.038814362070 -426.949494856470 -0.043039480559 -426.957990231998 -0.008495375529 -426.959080794977 -0.001090562978 -426.959617954734 -0.000537159757 -426.959670015986 -0.000052061252 -426.959679613301 -0.000009597315 -426.959682955269 -0.000003341968 -426.959683545098 -0.000000589828 -426.959683635791 -0.000000090693 -426.959683671950 -0.000000036158 -426.959683691619 -0.000000019669 -426.959683694628 -0.000000003010 -426.959683695162 -0.000000000533 -426.959683695357 -0.000000000195 -426.959683695395 -0.000000000038 -426.959683695407 -0.000000000012 -426.959683695407 0.000000000001 -426.959683695 19 1.0454 4.216500731628e+02 -2.152036897066e+03 7.203666789967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.866632512419 -426.905804963881 -0.039172451462 -426.950621465386 -0.044816501505 -426.959147232357 -0.008525766971 -426.960381804177 -0.001234571820 -426.960951655058 -0.000569850881 -426.961005035004 -0.000053379946 -426.961015268540 -0.000010233536 -426.961014623383 0.000000645158 -426.961015222878 -0.000000599495 -426.961015320157 -0.000000097280 -426.961015359976 -0.000000039819 -426.961015381439 -0.000000021463 -426.961015384587 -0.000000003147 -426.961015385140 -0.000000000554 -426.961015385342 -0.000000000202 -426.961015385377 -0.000000000035 -426.961015385391 -0.000000000014 -426.961015385397 -0.000000000006 -426.961015385 19 1.0454 4.216771104929e+02 -2.153707492451e+03 7.211842584215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.865231050027 -426.904759373896 -0.039528323868 -426.951489787653 -0.046730413757 -426.960142805627 -0.008653017974 -426.961561039450 -0.001418233824 -426.962166126418 -0.000605086967 -426.962221221611 -0.000055095193 -426.962232199543 -0.000010977932 -426.962228047877 0.000004151666 -426.962228657257 -0.000000609380 -426.962228763007 -0.000000105750 -426.962228807536 -0.000000044530 -426.962228831153 -0.000000023616 -426.962228834471 -0.000000003318 -426.962228835065 -0.000000000594 -426.962228835273 -0.000000000208 -426.962228835314 -0.000000000042 -426.962228835332 -0.000000000017 -426.962228835329 0.000000000003 -426.962228835 19 1.0453 4.217030455967e+02 -2.155319717201e+03 7.219734083754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0453 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.863478423916 -426.903330287954 -0.039851864038 -426.952073339043 -0.048743051090 -426.960965150536 -0.008891811493 -426.962620962604 -0.001655812068 -426.963264134109 -0.000643171505 -426.963321360010 -0.000057225901 -426.963333234511 -0.000011874501 -426.963327975475 0.000005259037 -426.963328598333 -0.000000622858 -426.963328714941 -0.000000116608 -426.963328765484 -0.000000050543 -426.963328791723 -0.000000026239 -426.963328795292 -0.000000003569 -426.963328795930 -0.000000000638 -426.963328796144 -0.000000000214 -426.963328796187 -0.000000000043 -426.963328796210 -0.000000000024 -426.963328796214 -0.000000000003 -426.963328796 19 1.0453 4.217278201034e+02 -2.156868147235e+03 7.227314230134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0453 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.861463154685 -426.901569526192 -0.040106371506 -426.952356387905 -0.050786861713 -426.961613129015 -0.009256741111 -426.963566833625 -0.001953704610 -426.964251799479 -0.000684965854 -426.964311515756 -0.000059716276 -426.964324449944 -0.000012934188 -426.964326830644 -0.000002380700 -426.964319775677 0.000007054967 -426.964320105352 -0.000000329675 -426.964320128710 -0.000000023358 -426.964320137053 -0.000000008343 -426.964320140361 -0.000000003308 -426.964320141471 -0.000000001111 -426.964320141750 -0.000000000278 -426.964320141836 -0.000000000086 -426.964320141855 -0.000000000019 -426.964320141859 -0.000000000005 -426.964320142 19 1.0453 4.217509770495e+02 -2.158342054601e+03 7.234532061530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0453 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.779192961718 -426.825905052831 -0.046712091113 -426.885764892528 -0.059859839697 -426.896092159895 -0.010327267367 -426.899269556987 -0.003177397092 -426.901099417527 -0.001829860540 -426.901759617317 -0.000660199790 -426.902305926878 -0.000546309562 -426.903006615183 -0.000700688305 -426.903383565427 -0.000376950244 -426.903591369485 -0.000207804058 -426.903705053041 -0.000113683557 -426.903806091370 -0.000101038329 -426.903860945136 -0.000054853766 -426.903877525227 -0.000016580091 -426.903885992471 -0.000008467245 -426.903889838133 -0.000003845661 -426.903892523738 -0.000002685605 -426.903894825079 -0.000002301341 -426.903896402333 -0.000001577254 -426.903908366507 -0.000011964174 -426.903939288020 -0.000030921512 -426.903939608707 -0.000000320687 -426.903939617006 -0.000000008299 -426.903939629550 -0.000000012544 -426.903939630683 -0.000000001133 -426.903939630998 -0.000000000315 -426.903939631121 -0.000000000122 -426.903939631150 -0.000000000030 -426.903939631161 -0.000000000010 -426.903939631184 -0.000000000024 -426.903939631207 -0.000000000023 -426.903939631224 -0.000000000017 -426.903939631240 -0.000000000017 -426.903939631271 -0.000000000031 -426.903939631418 -0.000000000147 -426.903939631751 -0.000000000333 -426.903939632077 -0.000000000326 -426.903939632253 -0.000000000175 -426.903939632295 -0.000000000042 -426.903939632292 0.000000000003 -426.903939632298 -0.000000000007 -426.903939632 42 -0.0000 4.218958665411e+02 -2.131395406107e+03 7.098725032413e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.769752945809 -426.818863030259 -0.049110084450 -426.883391154625 -0.064528124366 -426.894568219030 -0.011177064405 -426.898119065521 -0.003550846490 -426.900305619816 -0.002186554296 -426.901133865819 -0.000828246002 -426.902057078062 -0.000923212243 -426.903127800180 -0.001070722119 -426.903627073475 -0.000499273294 -426.903929766806 -0.000302693331 -426.904106656316 -0.000176889510 -426.904237839366 -0.000131183051 -426.904266872687 -0.000029033320 -426.904268327058 -0.000001454371 -426.904309363835 -0.000041036777 -426.904309657069 -0.000000293234 -426.904309673855 -0.000000016787 -426.904309684478 -0.000000010622 -426.904309690076 -0.000000005598 -426.904309693634 -0.000000003558 -426.904309697058 -0.000000003425 -426.904309699176 -0.000000002117 -426.904309701569 -0.000000002393 -426.904309704859 -0.000000003291 -426.904309708931 -0.000000004072 -426.904309713880 -0.000000004949 -426.904309715036 -0.000000001156 -426.904309715198 -0.000000000162 -426.904309715234 -0.000000000036 -426.904309715240 -0.000000000006 -426.904309715244 -0.000000000004 -426.904309715 32 -0.0000 4.219414460264e+02 -2.131431489740e+03 7.098554747002e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.769339003796 -426.818734460894 -0.049395457097 -426.883641887600 -0.064907426707 -426.894818105390 -0.011176217790 -426.898429295740 -0.003611190350 -426.900524597252 -0.002095301512 -426.901336806434 -0.000812209181 -426.902212726422 -0.000875919988 -426.903267687606 -0.001054961184 -426.903763494208 -0.000495806602 -426.904061944338 -0.000298450130 -426.904239899224 -0.000177954887 -426.904376348233 -0.000136449008 -426.904408237344 -0.000031889112 -426.904410089023 -0.000001851679 -426.904444494099 -0.000034405076 -426.904444783659 -0.000000289560 -426.904444801263 -0.000000017604 -426.904444811498 -0.000000010235 -426.904444817455 -0.000000005958 -426.904444821201 -0.000000003745 -426.904444824588 -0.000000003387 -426.904444826514 -0.000000001926 -426.904444828529 -0.000000002015 -426.904444830995 -0.000000002466 -426.904444834160 -0.000000003165 -426.904444838776 -0.000000004616 -426.904444840354 -0.000000001578 -426.904444840585 -0.000000000231 -426.904444840650 -0.000000000064 -426.904444840664 -0.000000000014 -426.904444840664 0.000000000000 -426.904444840660 0.000000000003 -426.904444841 33 -0.0000 4.218838887029e+02 -2.129677506519e+03 7.090173641869e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.765986905774 -426.816202377061 -0.050215471287 -426.883026371406 -0.066823994345 -426.894552916442 -0.011526545036 -426.898249624064 -0.003696707622 -426.900540345642 -0.002290721578 -426.901446892338 -0.000906546696 -426.902498020446 -0.001051128108 -426.903722908243 -0.001224887796 -426.904222861868 -0.000499953626 -426.904529973543 -0.000307111674 -426.904712140893 -0.000182167350 -426.904808418589 -0.000096277697 -426.904820488342 -0.000012069753 -426.904821212114 -0.000000723771 -426.904855796263 -0.000034584149 -426.904856084253 -0.000000287991 -426.904856103949 -0.000000019695 -426.904856112755 -0.000000008806 -426.904856119831 -0.000000007076 -426.904856123660 -0.000000003830 -426.904856125537 -0.000000001877 -426.904856125924 -0.000000000387 -426.904856126209 -0.000000000286 -426.904856126596 -0.000000000386 -426.904856127156 -0.000000000561 -426.904856127880 -0.000000000724 -426.904856128181 -0.000000000300 -426.904856128309 -0.000000000128 -426.904856128350 -0.000000000042 -426.904856128357 -0.000000000007 -426.904856128359 -0.000000000001 -426.904856128 32 -0.0000 4.219383760421e+02 -2.129440815033e+03 7.088608403635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.765487293417 -426.815977779658 -0.050490486241 -426.883196201739 -0.067218422081 -426.894861543350 -0.011665341611 -426.898562571275 -0.003701027925 -426.900849609789 -0.002287038515 -426.901763749251 -0.000914139461 -426.902827926481 -0.001064177230 -426.904076383459 -0.001248456978 -426.904580570917 -0.000504187457 -426.904885749931 -0.000305179015 -426.905065691209 -0.000179941277 -426.905157261532 -0.000091570324 -426.905168788783 -0.000011527251 -426.905169619641 -0.000000830858 -426.905202346353 -0.000032726711 -426.905202626798 -0.000000280445 -426.905202645307 -0.000000018509 -426.905202652710 -0.000000007403 -426.905202659074 -0.000000006364 -426.905202662367 -0.000000003293 -426.905202663754 -0.000000001387 -426.905202663873 -0.000000000119 -426.905202663917 -0.000000000044 -426.905202663946 -0.000000000029 -426.905202663970 -0.000000000023 -426.905202664007 -0.000000000037 -426.905202664031 -0.000000000025 -426.905202664052 -0.000000000021 -426.905202664079 -0.000000000027 -426.905202664092 -0.000000000013 -426.905202664095 -0.000000000003 -426.905202664 32 -0.0000 4.219198501422e+02 -2.127698791014e+03 7.080032209510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.761675113117 -426.813369580709 -0.051694467592 -426.882716289453 -0.069346708744 -426.894755008586 -0.012038719133 -426.898532397271 -0.003777388684 -426.900956008207 -0.002423610936 -426.901951898400 -0.000995890193 -426.903131611622 -0.001179713222 -426.904461434549 -0.001329822927 -426.904974750149 -0.000513315600 -426.905266813975 -0.000292063826 -426.905426296185 -0.000159482210 -426.905485076249 -0.000058780064 -426.905492111358 -0.000007035108 -426.905493047092 -0.000000935735 -426.905524449657 -0.000031402565 -426.905524733549 -0.000000283892 -426.905524746655 -0.000000013106 -426.905524751955 -0.000000005300 -426.905524755243 -0.000000003288 -426.905524756921 -0.000000001678 -426.905524758180 -0.000000001259 -426.905524758530 -0.000000000350 -426.905524758719 -0.000000000189 -426.905524758879 -0.000000000160 -426.905524759008 -0.000000000130 -426.905524759265 -0.000000000257 -426.905524759402 -0.000000000136 -426.905524759463 -0.000000000061 -426.905524759479 -0.000000000016 -426.905524759484 -0.000000000005 -426.905524759486 -0.000000000002 -426.905524759 32 -0.0000 4.219294735714e+02 -2.126463493596e+03 7.073774806637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.762101059834 -426.813796043097 -0.051694983263 -426.883114400360 -0.069318357263 -426.895163085822 -0.012048685463 -426.898927660616 -0.003764574794 -426.901309845385 -0.002382184769 -426.902293096871 -0.000983251486 -426.903456159772 -0.001163062901 -426.904777776604 -0.001321616833 -426.905302064908 -0.000524288304 -426.905584936174 -0.000282871265 -426.905744312642 -0.000159376468 -426.905808816418 -0.000064503777 -426.905817765162 -0.000008948744 -426.905819010298 -0.000001245136 -426.905848797283 -0.000029786985 -426.905849110072 -0.000000312789 -426.905849126905 -0.000000016833 -426.905849134986 -0.000000008081 -426.905849139676 -0.000000004690 -426.905849142045 -0.000000002369 -426.905849143880 -0.000000001836 -426.905849144626 -0.000000000745 -426.905849145042 -0.000000000417 -426.905849145479 -0.000000000436 -426.905849145907 -0.000000000428 -426.905849146653 -0.000000000746 -426.905849146942 -0.000000000289 -426.905849147016 -0.000000000074 -426.905849147035 -0.000000000019 -426.905849147033 0.000000000002 -426.905849147042 -0.000000000009 -426.905849147 32 -0.0000 4.219156507404e+02 -2.124795955429e+03 7.065549800719e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.758947652888 -426.811688504789 -0.052740851902 -426.882822388664 -0.071133883874 -426.895179477170 -0.012357088507 -426.898985425435 -0.003805948265 -426.901488720377 -0.002503294942 -426.902544214177 -0.001055493800 -426.903799999730 -0.001255785552 -426.905176549467 -0.001376549737 -426.905678167933 -0.000501618466 -426.905945663331 -0.000267495398 -426.906093365601 -0.000147702271 -426.906136765237 -0.000043399636 -426.906142572160 -0.000005806923 -426.906143560635 -0.000000988475 -426.906172095625 -0.000028534990 -426.906172415597 -0.000000319972 -426.906172428749 -0.000000013152 -426.906172436972 -0.000000008223 -426.906172439924 -0.000000002952 -426.906172441277 -0.000000001352 -426.906172442218 -0.000000000941 -426.906172442590 -0.000000000372 -426.906172442789 -0.000000000199 -426.906172442892 -0.000000000103 -426.906172442970 -0.000000000078 -426.906172443090 -0.000000000120 -426.906172443209 -0.000000000119 -426.906172443257 -0.000000000047 -426.906172443263 -0.000000000006 -426.906172443268 -0.000000000004 -426.906172443265 0.000000000003 -426.906172443 32 -0.0000 4.219263280100e+02 -2.123550906913e+03 7.059236511192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.758206232120 -426.811318347909 -0.053112115789 -426.883013422003 -0.071695074094 -426.895474930997 -0.012461508994 -426.899280942114 -0.003806011117 -426.901787741490 -0.002506799376 -426.902857009598 -0.001069268108 -426.904130107604 -0.001273098006 -426.905503094417 -0.001372986813 -426.906004309018 -0.000501214601 -426.906270768988 -0.000266459970 -426.906415168964 -0.000144399976 -426.906455396530 -0.000040227566 -426.906460352200 -0.000004955670 -426.906461260592 -0.000000908393 -426.906488147138 -0.000026886546 -426.906488471065 -0.000000323928 -426.906488479703 -0.000000008638 -426.906488486889 -0.000000007186 -426.906488488817 -0.000000001927 -426.906488489904 -0.000000001087 -426.906488490778 -0.000000000874 -426.906488491067 -0.000000000288 -426.906488491122 -0.000000000056 -426.906488491144 -0.000000000021 -426.906488491152 -0.000000000008 -426.906488491162 -0.000000000011 -426.906488491180 -0.000000000018 -426.906488491193 -0.000000000013 -426.906488491204 -0.000000000011 -426.906488491204 0.000000000000 -426.906488491208 -0.000000000003 -426.906488491 32 -0.0000 4.219180857763e+02 -2.121981039140e+03 7.051451742154e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.756212360768 -426.810057020967 -0.053844660199 -426.882966921388 -0.072909900422 -426.895634777541 -0.012667856152 -426.899452253420 -0.003817475879 -426.902030820126 -0.002578566706 -426.903145920484 -0.001115100358 -426.904479956460 -0.001334035976 -426.905841712486 -0.001361756026 -426.906348592167 -0.000506879681 -426.906602095124 -0.000253502957 -426.906733822469 -0.000131727346 -426.906764784113 -0.000030961643 -426.906768841763 -0.000004057650 -426.906769832552 -0.000000990789 -426.906797251383 -0.000027418831 -426.906797596836 -0.000000345454 -426.906797605754 -0.000000008918 -426.906797611661 -0.000000005907 -426.906797613373 -0.000000001712 -426.906797614357 -0.000000000984 -426.906797615225 -0.000000000868 -426.906797615512 -0.000000000286 -426.906797615592 -0.000000000080 -426.906797615619 -0.000000000028 -426.906797615655 -0.000000000035 -426.906797615686 -0.000000000032 -426.906797615723 -0.000000000037 -426.906797615745 -0.000000000022 -426.906797615758 -0.000000000013 -426.906797615758 -0.000000000000 -426.906797615755 0.000000000003 -426.906797616 32 -0.0000 4.219220821121e+02 -2.120622355413e+03 7.044622385296e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.755109397055 -426.809442306167 -0.054332909112 -426.883078641082 -0.073636334916 -426.895891808634 -0.012813167552 -426.899708016616 -0.003816207982 -426.902309196641 -0.002601180025 -426.903445919213 -0.001136722571 -426.904804425125 -0.001358505912 -426.906159761675 -0.001355336550 -426.906667392556 -0.000507630882 -426.906910628577 -0.000243236021 -426.907036513650 -0.000125885073 -426.907064491922 -0.000027978272 -426.907068380157 -0.000003888235 -426.907069523569 -0.000001143412 -426.907099149733 -0.000029626163 -426.907099534400 -0.000000384667 -426.907099545514 -0.000000011114 -426.907099550766 -0.000000005252 -426.907099552651 -0.000000001885 -426.907099553604 -0.000000000953 -426.907099554415 -0.000000000811 -426.907099554686 -0.000000000271 -426.907099554782 -0.000000000096 -426.907099554827 -0.000000000045 -426.907099554850 -0.000000000024 -426.907099554892 -0.000000000042 -426.907099554928 -0.000000000036 -426.907099554950 -0.000000000022 -426.907099554956 -0.000000000006 -426.907099554953 0.000000000003 -426.907099555 31 0.0000 4.219179658928e+02 -2.119134250224e+03 7.037212372105e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.753536462526 -426.808493479152 -0.054957016626 -426.883079124210 -0.074585645058 -426.896098771724 -0.013019647514 -426.899918322207 -0.003819550483 -426.902565565566 -0.002647243358 -426.903735791609 -0.001170226044 -426.905125933940 -0.001390142330 -426.906497273537 -0.001371339597 -426.906982276209 -0.000485002672 -426.907217289744 -0.000235013535 -426.907333746372 -0.000116456628 -426.907356662850 -0.000022916478 -426.907360581131 -0.000003918281 -426.907361692434 -0.000001111302 -426.907392836768 -0.000031144334 -426.907393211841 -0.000000375072 -426.907393220580 -0.000000008739 -426.907393224229 -0.000000003649 -426.907393225572 -0.000000001343 -426.907393226279 -0.000000000707 -426.907393227012 -0.000000000733 -426.907393227280 -0.000000000269 -426.907393227353 -0.000000000073 -426.907393227399 -0.000000000045 -426.907393227444 -0.000000000045 -426.907393227520 -0.000000000076 -426.907393227558 -0.000000000038 -426.907393227571 -0.000000000013 -426.907393227575 -0.000000000004 -426.907393227569 0.000000000006 -426.907393228 31 0.0000 4.219191016174e+02 -2.117744279778e+03 7.030248432132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.752477696230 -426.807914617532 -0.055436921302 -426.883243430853 -0.075328813321 -426.896352194219 -0.013108763366 -426.900165678730 -0.003813484511 -426.902831028805 -0.002665350075 -426.904020820328 -0.001189791524 -426.905424821456 -0.001404001128 -426.906812044755 -0.001387223299 -426.907280296687 -0.000468251931 -426.907509639449 -0.000229342762 -426.907616832051 -0.000107192602 -426.907641858528 -0.000025026477 -426.907646309618 -0.000004451091 -426.907647230066 -0.000000920448 -426.907677124542 -0.000029894476 -426.907677494122 -0.000000369580 -426.907677501993 -0.000000007872 -426.907677504878 -0.000000002885 -426.907677505955 -0.000000001077 -426.907677506570 -0.000000000615 -426.907677507256 -0.000000000686 -426.907677507506 -0.000000000249 -426.907677507577 -0.000000000072 -426.907677507623 -0.000000000046 -426.907677507658 -0.000000000035 -426.907677507730 -0.000000000072 -426.907677507754 -0.000000000024 -426.907677507760 -0.000000000006 -426.907677507757 0.000000000003 -426.907677508 30 0.0000 4.219159850002e+02 -2.116293174423e+03 7.023014987543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.751175532359 -426.807162430733 -0.055986898373 -426.883367520912 -0.076205090180 -426.896570901049 -0.013203380137 -426.900379537444 -0.003808636394 -426.903075543245 -0.002696005802 -426.904290797876 -0.001215254630 -426.905720453669 -0.001429655793 -426.907112047557 -0.001391593888 -426.907572399940 -0.000460352383 -426.907797690277 -0.000225290337 -426.907892504925 -0.000094814648 -426.907919580894 -0.000027075969 -426.907923611534 -0.000004030640 -426.907924540433 -0.000000928899 -426.907951605961 -0.000027065528 -426.907951979001 -0.000000373039 -426.907951986825 -0.000000007824 -426.907951990819 -0.000000003994 -426.907951991974 -0.000000001156 -426.907951992593 -0.000000000619 -426.907951993189 -0.000000000596 -426.907951993411 -0.000000000221 -426.907951993442 -0.000000000031 -426.907951993446 -0.000000000005 -426.907951993 25 0.0000 4.219159548756e+02 -2.114903916286e+03 7.016064217356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.750192162865 -426.806636625774 -0.056444462908 -426.883543459474 -0.076906833701 -426.896808677836 -0.013265218361 -426.900606608691 -0.003797930855 -426.903320307574 -0.002713698883 -426.904553889587 -0.001233582012 -426.906007907323 -0.001454017736 -426.907389180611 -0.001381273289 -426.907857237306 -0.000468056694 -426.908076616217 -0.000219378912 -426.908168057441 -0.000091441223 -426.908192265899 -0.000024208459 -426.908195626699 -0.000003360799 -426.908196497553 -0.000000870854 -426.908217574353 -0.000021076800 -426.908217938952 -0.000000364599 -426.908217945752 -0.000000006800 -426.908217949553 -0.000000003802 -426.908217950534 -0.000000000980 -426.908217951070 -0.000000000536 -426.908217951630 -0.000000000560 -426.908217951859 -0.000000000230 -426.908217951903 -0.000000000044 -426.908217951920 -0.000000000016 -426.908217951935 -0.000000000015 -426.908217951951 -0.000000000016 -426.908217951967 -0.000000000016 -426.908217951971 -0.000000000004 -426.908217951973 -0.000000000002 -426.908217952 30 0.0000 4.219135370911e+02 -2.113484563578e+03 7.008982826939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.748996374846 -426.805959898584 -0.056963523738 -426.883673664966 -0.077713766382 -426.897013112029 -0.013339447063 -426.900804898184 -0.003791786155 -426.903549840273 -0.002744942089 -426.904810467722 -0.001260627450 -426.906297903616 -0.001487435894 -426.907663134969 -0.001365231352 -426.908135290102 -0.000472155134 -426.908348986634 -0.000213696532 -426.908438825247 -0.000089838612 -426.908457133445 -0.000018308199 -426.908460164706 -0.000003031260 -426.908461011940 -0.000000847235 -426.908476212633 -0.000015200693 -426.908476574316 -0.000000361683 -426.908476581521 -0.000000007205 -426.908476585028 -0.000000003507 -426.908476586006 -0.000000000979 -426.908476586516 -0.000000000509 -426.908476587042 -0.000000000526 -426.908476587224 -0.000000000183 -426.908476587276 -0.000000000051 -426.908476587290 -0.000000000015 -426.908476587295 -0.000000000005 -426.908476587309 -0.000000000014 -426.908476587322 -0.000000000013 -426.908476587325 -0.000000000003 -426.908476587325 -0.000000000001 -426.908476587 30 0.0000 4.219135359450e+02 -2.112113851174e+03 7.002123349102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.748090424867 -426.805485183980 -0.057394759113 -426.883862206115 -0.078377022135 -426.897233694552 -0.013371488438 -426.901016959337 -0.003783264784 -426.903782433346 -0.002765474009 -426.905065809770 -0.001283376424 -426.906570785340 -0.001504975571 -426.907927519944 -0.001356734603 -426.908405795733 -0.000478275789 -426.908610241739 -0.000204446006 -426.908695159529 -0.000084917790 -426.908710353918 -0.000015194388 -426.908713554669 -0.000003200751 -426.908714348313 -0.000000793644 -426.908726712713 -0.000012364400 -426.908727066880 -0.000000354167 -426.908727074547 -0.000000007667 -426.908727077005 -0.000000002459 -426.908727077791 -0.000000000786 -426.908727078186 -0.000000000395 -426.908727078605 -0.000000000419 -426.908727078753 -0.000000000148 -426.908727078780 -0.000000000027 -426.908727078786 -0.000000000005 -426.908727079 25 0.0000 4.219114401158e+02 -2.110718042439e+03 6.995155633761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.747089003437 -426.804944501472 -0.057855498035 -426.884037593927 -0.079093092455 -426.897438186177 -0.013400592250 -426.901217865557 -0.003779679380 -426.904007205829 -0.002789340272 -426.905314635316 -0.001307429487 -426.906830903060 -0.001516267744 -426.908188942174 -0.001358039114 -426.908664597491 -0.000475655317 -426.908861670074 -0.000197072583 -426.908940023810 -0.000078353735 -426.908953929012 -0.000013905202 -426.908957461359 -0.000003532348 -426.908958245188 -0.000000783828 -426.908966767533 -0.000008522345 -426.908967109894 -0.000000342361 -426.908967116845 -0.000000006951 -426.908967119088 -0.000000002242 -426.908967119735 -0.000000000647 -426.908967120060 -0.000000000325 -426.908967120414 -0.000000000354 -426.908967120567 -0.000000000153 -426.908967120593 -0.000000000026 -426.908967120599 -0.000000000005 -426.908967121 25 0.0000 4.219106459668e+02 -2.109355796892e+03 6.988345867144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.746371779287 -426.804597046532 -0.058225267245 -426.884241866249 -0.079644819717 -426.897657176884 -0.013415310635 -426.901427839258 -0.003770662374 -426.904227623509 -0.002799784251 -426.905549257097 -0.001321633588 -426.907071577010 -0.001522319914 -426.908439903108 -0.001368326098 -426.908910100796 -0.000470197688 -426.909098975482 -0.000188874686 -426.909174271352 -0.000075295870 -426.909187381991 -0.000013110639 -426.909190949908 -0.000003567918 -426.909191737050 -0.000000787142 -426.909195447934 -0.000003710884 -426.909195788178 -0.000000340245 -426.909195794838 -0.000000006660 -426.909195797968 -0.000000003130 -426.909195798675 -0.000000000707 -426.909195799042 -0.000000000367 -426.909195799398 -0.000000000356 -426.909195799573 -0.000000000175 -426.909195799619 -0.000000000046 -426.909195799624 -0.000000000005 -426.909195799631 -0.000000000007 -426.909195799632 -0.000000000001 -426.909195799631 0.000000000001 -426.909195799642 -0.000000000011 -426.909195799644 -0.000000000002 -426.909195800 30 0.0000 4.219083735444e+02 -2.107980837802e+03 6.981484428750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.745500040362 -426.804143572236 -0.058643531874 -426.884398971509 -0.080255399273 -426.897853337640 -0.013454366131 -426.901616813016 -0.003763475376 -426.904430520906 -0.002813707889 -426.905767691928 -0.001337171022 -426.907303794430 -0.001536102503 -426.908676823334 -0.001373028904 -426.909131466685 -0.000454643351 -426.909324897486 -0.000193430802 -426.909399403118 -0.000074505632 -426.909411596984 -0.000012193865 -426.909414778748 -0.000003181764 -426.909415477728 -0.000000698980 -426.909412927605 0.000002550124 -426.909413261927 -0.000000334323 -426.909413269188 -0.000000007261 -426.909413271356 -0.000000002168 -426.909413271984 -0.000000000628 -426.909413272279 -0.000000000295 -426.909413272582 -0.000000000303 -426.909413272725 -0.000000000144 -426.909413272745 -0.000000000019 -426.909413272749 -0.000000000004 -426.909413273 25 0.0000 4.219074711593e+02 -2.106641443791e+03 6.974790380948e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.744883116248 -426.803856501461 -0.058973385213 -426.884604121369 -0.080747619908 -426.898054447778 -0.013450326409 -426.901804805764 -0.003750357986 -426.904624882592 -0.002820076828 -426.905974387490 -0.001349504898 -426.907526891113 -0.001552503623 -426.908894705302 -0.001367814188 -426.909351526273 -0.000456820972 -426.909541026037 -0.000189499764 -426.909612288376 -0.000071262340 -426.909624279992 -0.000011991616 -426.909627292702 -0.000003012710 -426.909628014392 -0.000000721690 -426.909619540618 0.000008473774 -426.909619874212 -0.000000333593 -426.909619880705 -0.000000006493 -426.909619886222 -0.000000005518 -426.909619887003 -0.000000000781 -426.909619887354 -0.000000000351 -426.909619887701 -0.000000000347 -426.909619887819 -0.000000000118 -426.909619887841 -0.000000000023 -426.909619887845 -0.000000000004 -426.909619888 25 0.0000 4.219057150105e+02 -2.105297309334e+03 6.968077217804e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.744118952789 -426.803475087352 -0.059356134564 -426.884795592177 -0.081320504825 -426.898237105016 -0.013441512839 -426.901979751810 -0.003742646794 -426.904810383671 -0.002830631861 -426.906174566285 -0.001364182614 -426.907742746516 -0.001568180231 -426.909094051302 -0.001351304786 -426.909552651930 -0.000458600628 -426.909746734336 -0.000194082406 -426.909814918733 -0.000068184397 -426.909826045057 -0.000011126324 -426.909828988796 -0.000002943739 -426.909829721804 -0.000000733008 -426.909815168437 0.000014553367 -426.909815493056 -0.000000324618 -426.909815499266 -0.000000006210 -426.909815504530 -0.000000005264 -426.909815505331 -0.000000000801 -426.909815505741 -0.000000000409 -426.909815506134 -0.000000000393 -426.909815506276 -0.000000000142 -426.909815506297 -0.000000000021 -426.909815506302 -0.000000000006 -426.909815506 25 0.0000 4.219041367949e+02 -2.103973985924e+03 6.961469188543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.743550360137 -426.803209789595 -0.059659429458 -426.885011348644 -0.081801559049 -426.898414586950 -0.013403238306 -426.902150536503 -0.003735949553 -426.904991638552 -0.002841102049 -426.906369785746 -0.001378147194 -426.907955245462 -0.001585459716 -426.909294959534 -0.001339714072 -426.909761301947 -0.000466342413 -426.909942793670 -0.000181491723 -426.910006010955 -0.000063217285 -426.910016602145 -0.000010591190 -426.910019506916 -0.000002904771 -426.910020236496 -0.000000729580 -426.910001338297 0.000018898199 -426.910001656254 -0.000000317957 -426.910001664687 -0.000000008433 -426.910001667628 -0.000000002941 -426.910001668558 -0.000000000931 -426.910001668969 -0.000000000411 -426.910001669310 -0.000000000341 -426.910001669439 -0.000000000129 -426.910001669482 -0.000000000043 -426.910001669500 -0.000000000018 -426.910001669502 -0.000000000002 -426.910001670 26 0.0000 4.219031656348e+02 -2.102664407782e+03 6.954921093384e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.742900136380 -426.802900114528 -0.059999978149 -426.885195529372 -0.082295414844 -426.898585736347 -0.013390206975 -426.902317329850 -0.003731593503 -426.905168073037 -0.002850743187 -426.906559109860 -0.001391036823 -426.908151594694 -0.001592484834 -426.909483943418 -0.001332348724 -426.909942218801 -0.000458275383 -426.910126846698 -0.000184627897 -426.910187897019 -0.000061050321 -426.910198119543 -0.000010222524 -426.910201043653 -0.000002924110 -426.910201739977 -0.000000696324 -426.910178337148 0.000023402829 -426.910178680013 -0.000000342865 -426.910178692301 -0.000000012288 -426.910178695670 -0.000000003369 -426.910178696921 -0.000000001250 -426.910178697346 -0.000000000425 -426.910178697615 -0.000000000270 -426.910178697742 -0.000000000127 -426.910178697788 -0.000000000046 -426.910178697815 -0.000000000027 -426.910178697814 0.000000000000 -426.910178698 26 0.0000 4.219010510196e+02 -2.101352848836e+03 6.948375631562e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -426.742368835082 -426.802646826116 -0.060277991034 -426.885388787862 -0.082741961746 -426.898740605975 -0.013351818112 -426.902469183431 -0.003728577456 -426.905333285459 -0.002864102028 -426.906742928378 -0.001409642918 -426.908344478331 -0.001601549954 -426.909671200950 -0.001326722619 -426.910128764726 -0.000457563776 -426.910302615385 -0.000173850659 -426.910359897052 -0.000057281668 -426.910369686314 -0.000009789262 -426.910372528287 -0.000002841972 -426.910373158714 -0.000000630428 -426.910347076649 0.000026082065 -426.910347418577 -0.000000341928 -426.910347430502 -0.000000011924 -426.910347433685 -0.000000003183 -426.910347434903 -0.000000001218 -426.910347435323 -0.000000000420 -426.910347435597 -0.000000000274 -426.910347435721 -0.000000000124 -426.910347435771 -0.000000000051 -426.910347435787 -0.000000000016 -426.910347435786 0.000000000001 -426.910347436 26 0.0000 4.219010112558e+02 -2.100074000570e+03 6.941972335052e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221109511 LenY= 3221053845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 144.698 -1.878 141.493 0.226 -9.136 108.094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 0.00001 0.00055 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00253 -0.00097 -0.00079 0.00043 0.00039 0.00048 0.00040 -0.00041 -0.00018 0.00003 -0.00026 -0.00012 0.00002 -0.00008 -0.00008 0.00000 0.00020 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 -0.00035 -0.00028 0.00016 0.00014 0.00017 0.00014 -0.00015 -0.00006 0.00001 -0.00009 -0.00004 0.00001 -0.00003 -0.00007 0.00000 0.00018 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 -0.00032 -0.00026 0.00014 0.00013 0.00016 0.00013 -0.00014 -0.00006 0.00001 -0.00009 -0.00004 0.00001 -0.00003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 -0.000001 0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000007 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000006 0.000002 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000003 -0.000003 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000004 -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000003 -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.9974 -0.0463 -0.0546 0.0509 0.9949 0.087 0.0503 -0.0896 0.9947 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 1 C 13 0.0624 0.5403 0.8391 0.2169 0.8133 -0.5398 0.9742 -0.2157 0.0665 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 C 13 0.047 0.9842 0.171 0.0132 -0.1717 0.9851 0.9988 -0.044 -0.0211 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 C 13 7.0E-4 0.9989 0.0477 0.2028 -0.0468 0.9781 0.9792 0.009 -0.2026 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 C 13 0.0172 -0.6734 0.739 -0.1044 0.7339 0.6712 0.9944 0.0887 0.0577 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 0.4982 0.6582 0.5644 0.7195 -0.6771 0.1545 -0.4839 -0.3291 0.8109 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 H 1 -0.5721 0.0726 0.817 0.7296 -0.4099 0.5474 0.3747 0.9092 0.1816 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 -0.026 0.8767 -0.4803 0.7851 -0.2795 -0.5527 0.6188 0.3915 0.681 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 0.0989 0.744 0.6608 0.8384 0.2954 -0.458 -0.536 0.5993 -0.5946 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 -0.4015 0.8103 -0.4269 0.7864 0.5439 0.2928 -0.4695 0.2181 0.8556 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 -0.5629 -0.2113 0.7991 0.7323 0.3207 0.6007 -0.3832 0.9233 -0.0258 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 H 1 -0.0198 0.9753 -0.22 0.074 0.2209 0.9725 0.9971 0.003 -0.0765 -0.0 -0.0 0.0 -0.001 -0.0 0.001 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 C 13 -0.4782 0.3678 0.7975 0.7526 -0.2965 0.588 0.4527 0.8814 -0.135 -0.0 0.0 0.0 -0.001 0.0 0.001 -0.0 0.0 0.0 -0.0 0.0 0.0 13 C 13 0.4953 0.3554 0.7927 0.7445 0.2965 -0.5982 -0.4476 0.8864 -0.1177 -0.0 0.0 0.0 -0.001 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 C 13 -0.3447 0.5366 0.7702 0.098 0.8366 -0.539 0.9336 0.1103 0.341 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 C 13 0.4185 -0.5096 0.7518 -0.5575 0.5093 0.6556 0.717 0.6935 0.0709 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 H 1 0.4118 0.3077 0.8577 0.0978 0.9209 -0.3773 0.906 -0.2393 -0.3492 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 C 13 -0.4668 -0.5509 0.6918 0.5175 0.4642 0.7188 0.7171 -0.6936 -0.0684 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 0.6917 -0.6495 -0.3159 0.5809 0.7602 -0.291 0.4292 0.0178 0.9031 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 C 13 -0.5763 0.8009 -0.1628 0.6575 0.5726 0.4897 -0.4854 -0.1752 0.8565 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 0.9721 0.0639 0.2256 -0.2271 0.4956 0.8384 0.0582 0.8662 -0.4963 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.7271 0.4784 -0.4923 -0.5882 0.8039 -0.0875 0.3539 0.3532 0.866 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.9652 0.186 -0.1838 -0.0849 0.8876 0.4527 0.2473 -0.4213 0.8725 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 -0.3695 0.1343 0.9195 -0.599 0.7221 -0.3461 0.7105 0.6786 0.1864 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 PT36739.700S Wed Jun 25 16:57:06 2025 -10.30250 -10.30211 -10.29604 -10.29404 -10.29340 -10.29130 -1.07997 -0.93308 -0.82869 -0.82068 -0.79216 -0.79181 -0.70100 -0.67476 -0.65694 -0.61253 -0.58691 -0.56604 -0.56573 -0.55613 -0.53185 -0.50453 -0.48872 -0.47009 -0.46216 -0.45386 -0.45383 -0.43127 -0.42625 -0.40498 -0.40442 -0.40326 -0.34821 -0.34044 -0.27361 0.02799 0.11012 0.12738 0.13897 0.14904 0.16425 0.18092 0.18693 0.18871 0.19394 0.20579 0.20920 0.21296 0.22789 0.23837 0.25260 0.25469 0.26324 0.27086 0.27282 0.27534 0.29809 0.30825 0.33338 0.34658 0.35588 0.39166 0.43052 0.45579 0.48191 0.49486 0.49867 0.50213 0.52188 0.52917 0.55093 0.57469 0.59094 0.59504 0.61658 0.61918 0.62566 0.64377 0.66075 0.67391 0.68474 0.69315 0.70556 0.71258 0.71498 0.71765 0.72460 0.72835 0.73092 0.73600 0.73785 0.74820 0.76323 0.76515 0.77158 0.77827 0.78149 0.78752 0.79183 0.79620 0.80056 0.80082 0.80186 0.80870 0.81628 0.82133 0.84128 0.86354 0.88151 0.89072 0.91253 0.93043 0.95876 0.96717 0.98940 1.01220 1.07718 1.09507 1.17482 1.22601 1.23047 1.28912 1.35336 1.36786 1.38895 1.42377 1.44955 1.47483 1.50587 1.52374 1.56151 1.56544 1.56836 1.59091 1.62379 1.62791 1.64650 1.67474 1.69176 1.70061 1.71057 1.73466 1.75078 1.77634 1.80372 1.81483 1.83890 1.85249 1.85663 1.88144 1.89860 1.90053 1.90582 1.91226 1.92502 1.93167 1.93490 1.95695 1.97057 1.98685 1.99232 2.00970 2.02203 2.02558 2.03640 2.06632 2.08629 2.08713 2.10430 2.10999 2.12756 2.15297 2.21331 2.24077 2.26377 2.27474 2.28118 2.29460 2.30277 2.34715 2.36263 2.37072 2.38502 2.38979 2.42959 2.44817 2.44928 2.50647 2.56500 2.56750 2.57208 2.62982 2.66626 2.67594 2.68448 2.68648 2.70145 2.70536 2.73837 2.76416 2.83474 2.87542 2.89203 2.89992 2.91856 2.94680 2.98671 2.98733 2.98844 3.00181 3.01800 3.06408 3.08868 3.10140 3.13851 3.14906 3.15022 3.26623 3.35116 -10.32554 -10.32213 -10.32192 -10.32163 -10.32129 -10.30250 -10.30211 -10.29604 -10.29404 -10.29340 -10.29130 -1.07997 -0.93308 -0.82869 -0.82068 -0.79216 -0.79181 -0.70100 -0.67476 -0.65694 -0.61253 -0.58691 -0.56604 -0.56573 -0.55613 -0.53185 -0.50453 -0.48872 -0.47009 -0.46216 -0.45386 -0.45383 -0.43127 -0.42625 -0.40498 -0.40442 -0.40326 -0.34821 -0.34044 -0.27361 0.02799 0.11012 0.12738 0.13897 0.14904 0.16425 0.18092 0.18693 0.18871 0.19394 0.20579 0.20920 0.21296 0.22789 0.23837 0.25260 0.25469 0.26324 0.27086 0.27282 0.27534 0.29809 0.30825 0.33338 0.34658 0.35588 0.39166 0.43052 0.45579 0.48191 0.49486 0.49867 0.50213 0.52188 0.52917 0.55093 0.57469 0.59094 0.59504 0.61658 0.61918 0.62566 0.64377 0.66075 0.67391 0.68474 0.69315 0.70556 0.71258 0.71498 0.71765 0.72460 0.72835 0.73092 0.73600 0.73785 0.74820 0.76323 0.76515 0.77158 0.77827 0.78149 0.78752 0.79183 0.79620 0.80056 0.80082 0.80186 0.80870 0.81628 0.82133 0.84128 0.86354 0.88151 0.89072 0.91253 0.93043 0.95876 0.96717 0.98940 1.01220 1.07718 1.09507 1.17482 1.22601 1.23047 1.28912 1.35336 1.36786 1.38895 1.42377 1.44955 1.47483 1.50587 1.52374 1.56151 1.56544 1.56836 1.59091 1.62379 1.62791 1.64650 1.67474 1.69176 1.70061 1.71057 1.73466 1.75078 1.77634 1.80372 1.81483 1.83890 1.85249 1.85663 1.88144 1.89860 1.90053 1.90582 1.91226 1.92502 1.93167 1.93490 1.95695 1.97057 1.98685 1.99232 2.00970 2.02203 2.02558 2.03640 2.06632 2.08629 2.08713 2.10430 2.10999 2.12756 2.15297 2.21331 2.24077 2.26377 2.27474 2.28118 2.29460 2.30277 2.34715 2.36263 2.37072 2.38502 2.38979 2.42959 2.44817 2.44928 2.50647 2.56500 2.56750 2.57208 2.62982 2.66626 2.67594 2.68448 2.68648 2.70145 2.70536 2.73837 2.76416 2.83474 2.87542 2.89203 2.89992 2.91856 2.94680 2.98671 2.98733 2.98844 3.00181 3.01800 3.06408 3.08868 3.10140 3.13851 3.14906 3.15022 3.26624 3.35116 4.86299606e-01 -5.07230085e-02 -3.54766081e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -426.903534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -0.00681 -0.00664 -0.00647 -0.00628 -0.00609 -0.00588 -0.00566 -0.00543 -0.00519 -0.00494 -0.00468 -0.00442 -0.00414 -0.00386 -0.00357 -0.00326 -0.00295 -0.00264 -0.00232 -0.00199 -0.00167 -0.00132 -0.00091 -0.00078 -0.00041 0.00000 -0.00047 -0.00191 -0.00430 -0.00749 -0.01125 -0.01534 -0.01954 -0.02367 -0.02760 -0.03127 -0.03463 -0.03769 -0.04048 -0.04303 -0.04537 -0.04754 -0.04954 -0.05140 -0.05311 -0.05470 -0.05615 -0.05748 -0.05869 -0.05979 -0.06079 -5.17785 -4.97014 -4.76250 -4.55496 -4.34719 -4.13920 -3.93100 -3.72269 -3.51430 -3.30588 -3.09744 -2.88900 -2.68055 -2.47211 -2.26368 -2.05528 -1.84695 -1.63878 -1.43099 -1.22334 -1.01509 -0.81077 -0.61151 -0.41680 -0.20851 0.00000 0.20851 0.41688 0.62529 0.83373 1.04218 1.25064 1.45908 1.66751 1.87593 2.08432 2.29268 2.50101 2.70933 2.91767 3.12603 3.33443 3.54284 3.75127 3.95971 4.16816 4.37660 4.58505 4.79349 5.00192 5.21034 1.2361 -0.1289 -0.0902 1.2460 -71.8640 -63.2410 -64.5953 0.1611 0.4377 -1.6726 -5.2972 3.3258 1.9714 0.1611 0.4377 -1.6726 57.0605 -0.4339 -1.5773 -5.5631 -2.6429 0.2773 -8.1744 -0.5183 0.6807 -1.1523 -2870.9254 -471.1959 -237.6257 4.1302 7.2736 1.3199 -9.4533 -2.1423 -0.5231 -495.1110 -460.7178 -116.3219 -2.4172 -4.6158 -2.7747